REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEGGAAAR ALSQREQDIQ MMLAADVHLG TKNCDFQMER YVYKRRTDGI DATA SEQUENCE YIINLGKTWE KLQLAARVIV AIENPQDIIV QSARPYGQRA VLKFAQYTGA DATA SEQUENCE HAIAGRHTPG TFTNQLQTSF SEPRLLILTD PRTDHQPIKE SALGNIPTIA DATA SEQUENCE FCDTDSPMRY VDIGIPANNK GKQSIGCLFW LLARMVLQMR GTILPGHKWD DATA SEQUENCE VMVDLFFYRD PEEAKEQEEE EAALVAPDYG AVAEYAAPAA DTWGGEWGTD DATA SEQUENCE AAAQPAAIPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 3.144 125.975 122.820 0.020 0.000 2.435 2 A HA 0.391 4.711 4.320 0.000 0.000 0.686 2 A C 0.160 177.745 177.584 0.001 0.000 0.138 2 A CA 0.364 52.412 52.037 0.019 0.000 0.024 2 A CB -1.959 17.059 19.000 0.030 0.000 3.974 2 A HN 2.733 nan 8.150 nan 0.000 0.548 3 A N 1.437 124.255 122.820 -0.004 0.000 4.820 3 A HA 0.572 4.892 4.320 0.000 0.000 0.139 3 A C -0.278 177.299 177.584 -0.012 0.000 1.502 3 A CA 1.410 53.438 52.037 -0.014 0.000 1.345 3 A CB -1.780 17.210 19.000 -0.017 0.000 0.516 3 A HN 3.001 nan 8.150 nan 0.000 0.611 4 E N -1.279 118.915 120.200 -0.010 0.000 2.374 4 E HA 0.569 4.919 4.350 0.000 0.000 0.281 4 E C -0.101 176.498 176.600 -0.001 0.000 1.170 4 E CA -0.432 55.964 56.400 -0.006 0.000 0.919 4 E CB 0.467 30.165 29.700 -0.003 0.000 1.218 4 E HN 1.986 nan 8.360 nan 0.000 0.425 5 G N -0.324 108.476 108.800 0.000 0.000 2.360 5 G HA2 0.653 4.613 3.960 0.000 0.000 0.276 5 G HA3 0.653 4.613 3.960 0.000 0.000 0.276 5 G C -0.415 174.487 174.900 0.005 0.000 1.256 5 G CA 0.208 45.312 45.100 0.006 0.000 0.890 5 G HN 1.309 nan 8.290 nan 0.000 0.486 6 G N -3.463 105.343 108.800 0.010 0.000 2.427 6 G HA2 0.754 4.715 3.960 0.000 0.000 0.306 6 G HA3 0.754 4.715 3.960 0.000 0.000 0.306 6 G C 0.180 175.090 174.900 0.017 0.000 1.280 6 G CA 1.675 46.780 45.100 0.009 0.000 0.837 6 G HN 2.377 nan 8.290 nan 0.000 0.482 7 A N -2.975 119.849 122.820 0.007 0.000 3.766 7 A HA 0.547 4.867 4.320 0.000 0.000 0.188 7 A C 1.046 178.617 177.584 -0.021 0.000 0.953 7 A CA 1.956 53.990 52.037 -0.004 0.000 2.087 7 A CB -1.416 17.593 19.000 0.015 0.000 0.528 7 A HN 2.744 nan 8.150 nan 0.000 0.611 8 A N -1.680 121.147 122.820 0.011 0.000 3.498 8 A HA 0.924 5.244 4.320 0.000 0.000 0.072 8 A C 0.239 177.847 177.584 0.040 0.000 1.377 8 A CA 1.155 53.200 52.037 0.012 0.000 1.908 8 A CB -1.271 17.730 19.000 0.002 0.000 1.953 8 A HN 2.330 nan 8.150 nan 0.000 0.857 9 A N -0.961 121.905 122.820 0.077 0.000 2.435 9 A HA 0.986 5.306 4.320 0.000 0.000 0.296 9 A C -0.724 176.894 177.584 0.056 0.000 1.147 9 A CA -0.520 51.547 52.037 0.050 0.000 0.775 9 A CB 1.435 20.462 19.000 0.044 0.000 1.340 9 A HN 1.475 nan 8.150 nan 0.000 0.427 10 R N -1.700 118.804 120.500 0.007 0.000 5.588 10 R HA 0.412 4.752 4.340 0.000 0.000 0.247 10 R C -0.072 176.190 176.300 -0.063 0.000 0.922 10 R CA -0.106 55.971 56.100 -0.038 0.000 1.378 10 R CB -0.629 29.644 30.300 -0.046 0.000 1.229 10 R HN 2.096 nan 8.270 nan 0.000 0.720 11 A N 1.660 124.421 122.820 -0.098 0.000 2.668 11 A HA 0.208 4.528 4.320 0.000 0.000 0.701 11 A C 0.119 177.652 177.584 -0.086 0.000 1.593 11 A CA 1.250 53.224 52.037 -0.105 0.000 2.108 11 A CB 0.002 18.908 19.000 -0.157 0.000 1.344 11 A HN 0.658 nan 8.150 nan 0.000 0.708 12 L N -3.266 117.911 121.223 -0.076 0.000 2.834 12 L HA 0.478 4.819 4.340 0.000 0.000 0.277 12 L C 0.121 176.963 176.870 -0.046 0.000 0.944 12 L CA 0.457 55.264 54.840 -0.055 0.000 1.065 12 L CB 1.009 43.044 42.059 -0.040 0.000 1.623 12 L HN 0.795 nan 8.230 nan 0.000 0.347 13 S N 1.150 116.831 115.700 -0.033 0.000 2.409 13 S HA 0.512 4.982 4.470 0.000 0.000 0.308 13 S C -0.402 174.186 174.600 -0.021 0.000 1.080 13 S CA -0.490 57.695 58.200 -0.025 0.000 1.081 13 S CB -0.191 62.996 63.200 -0.021 0.000 1.009 13 S HN 0.368 nan 8.310 nan 0.000 0.502 14 Q N 2.931 122.720 119.800 -0.019 0.000 2.448 14 Q HA 0.600 4.941 4.340 0.000 0.000 0.192 14 Q C -0.540 175.444 176.000 -0.026 0.000 1.001 14 Q CA -0.664 55.127 55.803 -0.020 0.000 1.018 14 Q CB 0.513 29.244 28.738 -0.012 0.000 1.290 14 Q HN 0.783 nan 8.270 nan 0.000 0.517 15 R N -0.129 120.357 120.500 -0.024 0.000 1.067 15 R HA -0.096 4.244 4.340 0.000 0.000 0.430 15 R C -0.595 175.683 176.300 -0.037 0.000 1.313 15 R CA 0.136 56.223 56.100 -0.022 0.000 0.711 15 R CB -0.946 29.343 30.300 -0.019 0.000 2.623 15 R HN 0.816 nan 8.270 nan 0.000 0.523 16 E N 0.716 120.901 120.200 -0.025 0.000 2.321 16 E HA 0.011 4.362 4.350 0.000 0.000 0.158 16 E C -1.414 175.201 176.600 0.025 0.000 0.877 16 E CA -0.012 56.388 56.400 0.001 0.000 1.344 16 E CB 0.665 30.369 29.700 0.008 0.000 1.630 16 E HN 0.406 nan 8.360 nan 0.000 0.669 17 Q N 1.014 120.834 119.800 0.034 0.000 2.364 17 Q HA 0.456 4.796 4.340 0.000 0.000 0.251 17 Q C -2.165 173.934 176.000 0.165 0.000 0.927 17 Q CA -0.299 55.571 55.803 0.112 0.000 0.924 17 Q CB 1.334 30.163 28.738 0.152 0.000 1.419 17 Q HN 0.010 nan 8.270 nan 0.000 0.427 18 D N 2.204 122.751 120.400 0.245 0.000 9.701 18 D HA -0.063 4.577 4.640 0.000 0.000 0.276 18 D C -1.972 174.356 176.300 0.047 0.000 2.723 18 D CA 0.219 54.304 54.000 0.141 0.000 2.595 18 D CB -0.244 40.362 40.800 -0.324 0.000 1.021 18 D HN 0.590 nan 8.370 nan 0.000 0.736 19 I N 3.080 123.687 120.570 0.061 0.000 2.913 19 I HA 0.704 4.875 4.170 0.000 0.000 0.302 19 I C -1.225 174.932 176.117 0.067 0.000 1.246 19 I CA 0.830 62.154 61.300 0.040 0.000 1.010 19 I CB 1.596 39.623 38.000 0.044 0.000 1.259 19 I HN 0.941 nan 8.210 nan 0.000 0.434 20 Q N 6.348 126.206 119.800 0.098 0.000 1.900 20 Q HA -0.022 4.318 4.340 0.000 0.000 0.048 20 Q C -0.897 175.096 176.000 -0.012 0.000 1.340 20 Q CA 1.338 57.189 55.803 0.081 0.000 0.202 20 Q CB -1.015 27.794 28.738 0.118 0.000 4.630 20 Q HN 0.863 nan 8.270 nan 0.000 0.299 21 M N -1.430 118.147 119.600 -0.037 0.000 1.338 21 M HA -0.136 4.344 4.480 0.000 0.000 0.172 21 M C 0.484 176.732 176.300 -0.087 0.000 0.853 21 M CA 0.558 55.805 55.300 -0.088 0.000 0.595 21 M CB -0.971 31.559 32.600 -0.117 0.000 1.708 21 M HN 0.596 nan 8.290 nan 0.000 0.663 22 M N 1.278 120.838 119.600 -0.068 0.000 2.117 22 M HA -0.020 4.461 4.480 0.000 0.000 0.262 22 M C 1.998 178.241 176.300 -0.096 0.000 1.065 22 M CA 1.986 57.245 55.300 -0.067 0.000 1.114 22 M CB -1.257 31.317 32.600 -0.043 0.000 1.361 22 M HN 0.423 nan 8.290 nan 0.000 0.408 23 L N -0.190 120.958 121.223 -0.125 0.000 2.005 23 L HA -0.117 4.223 4.340 0.000 0.000 0.207 23 L C 2.807 179.307 176.870 -0.617 0.000 1.072 23 L CA 1.260 55.979 54.840 -0.201 0.000 0.744 23 L CB -1.098 40.892 42.059 -0.113 0.000 0.895 23 L HN 0.270 nan 8.230 nan 0.000 0.433 24 A N 0.082 122.524 122.820 -0.629 0.000 1.898 24 A HA -0.119 4.202 4.320 0.000 0.000 0.216 24 A C 2.524 179.911 177.584 -0.328 0.000 1.181 24 A CA 1.574 53.171 52.037 -0.733 0.000 0.620 24 A CB -0.786 18.070 19.000 -0.241 0.000 0.819 24 A HN 0.383 nan 8.150 nan 0.000 0.442 25 A N 0.248 122.964 122.820 -0.173 0.000 2.024 25 A HA -0.179 4.142 4.320 0.000 0.000 0.220 25 A C 1.639 179.219 177.584 -0.005 0.000 1.164 25 A CA 1.754 53.757 52.037 -0.056 0.000 0.643 25 A CB -0.517 18.456 19.000 -0.044 0.000 0.806 25 A HN 0.577 nan 8.150 nan 0.000 0.451 26 D N -0.045 120.348 120.400 -0.011 0.000 2.087 26 D HA -0.114 4.526 4.640 0.000 0.000 0.218 26 D C 2.078 178.467 176.300 0.148 0.000 0.982 26 D CA 2.451 56.498 54.000 0.079 0.000 0.900 26 D CB -0.863 40.010 40.800 0.122 0.000 1.072 26 D HN 0.496 nan 8.370 nan 0.000 0.459 27 V N -1.587 118.515 119.914 0.314 0.000 3.471 27 V HA 0.099 4.219 4.120 0.000 0.000 0.258 27 V C 1.517 177.731 176.094 0.200 0.000 1.192 27 V CA 0.707 63.121 62.300 0.191 0.000 1.116 27 V CB -0.648 31.217 31.823 0.069 0.000 0.792 27 V HN 0.069 nan 8.190 nan 0.000 0.459 28 H N 1.718 120.804 119.070 0.027 0.000 2.551 28 H HA 0.474 5.031 4.556 0.000 0.000 0.266 28 H C 0.729 176.079 175.328 0.036 0.000 0.964 28 H CA 0.686 56.752 56.048 0.030 0.000 1.180 28 H CB -0.111 29.675 29.762 0.040 0.000 1.408 28 H HN 0.634 nan 8.280 nan 0.000 0.563 29 L N -3.162 118.154 121.223 0.155 0.000 2.298 29 L HA 0.860 5.200 4.340 0.000 0.000 0.268 29 L C 0.234 177.166 176.870 0.103 0.000 1.010 29 L CA -0.929 53.980 54.840 0.116 0.000 0.812 29 L CB 1.462 43.583 42.059 0.102 0.000 1.331 29 L HN 0.157 nan 8.230 nan 0.000 0.450 30 G N -0.474 108.390 108.800 0.107 0.000 3.039 30 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 30 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 30 G C -0.640 174.317 174.900 0.094 0.000 1.066 30 G CA -0.043 45.120 45.100 0.104 0.000 0.774 30 G HN 1.091 nan 8.290 nan 0.000 0.591 31 T N 0.846 115.468 114.554 0.113 0.000 2.565 31 T HA 0.699 5.049 4.350 0.000 0.000 0.253 31 T C 0.622 175.394 174.700 0.119 0.000 0.868 31 T CA 0.322 62.475 62.100 0.088 0.000 1.213 31 T CB 0.737 69.647 68.868 0.071 0.000 1.518 31 T HN 0.575 nan 8.240 nan 0.000 0.474 32 K N 1.995 122.454 120.400 0.098 0.000 2.952 32 K HA 0.355 4.675 4.320 0.000 0.000 0.323 32 K C 0.699 177.349 176.600 0.082 0.000 1.003 32 K CA -0.445 55.907 56.287 0.108 0.000 1.156 32 K CB -0.602 31.939 32.500 0.068 0.000 1.339 32 K HN 0.802 nan 8.250 nan 0.000 0.516 33 N N 0.066 118.776 118.700 0.017 0.000 2.305 33 N HA -0.064 4.676 4.740 0.000 0.000 0.232 33 N C 0.042 175.466 175.510 -0.143 0.000 1.274 33 N CA 0.088 53.086 53.050 -0.086 0.000 0.870 33 N CB 0.268 38.735 38.487 -0.034 0.000 1.105 33 N HN 0.353 nan 8.380 nan 0.000 0.436 34 C N -0.663 118.491 119.300 -0.244 0.000 3.259 34 C HA 0.450 4.911 4.460 0.000 0.000 0.328 34 C C -1.042 173.896 174.990 -0.087 0.000 1.425 34 C CA -0.436 58.462 59.018 -0.200 0.000 1.465 34 C CB 1.882 29.351 27.740 -0.451 0.000 1.890 34 C HN 0.965 nan 8.230 nan 0.000 0.450 35 D N -0.486 119.904 120.400 -0.017 0.000 2.342 35 D HA 0.365 5.005 4.640 0.000 0.000 0.243 35 D C 0.179 176.549 176.300 0.117 0.000 1.019 35 D CA -0.523 53.516 54.000 0.066 0.000 0.864 35 D CB 0.858 41.705 40.800 0.079 0.000 1.315 35 D HN 0.377 nan 8.370 nan 0.000 0.468 36 F N 1.460 121.401 119.950 -0.015 0.000 2.186 36 F HA -0.131 4.396 4.527 0.000 0.000 0.299 36 F C 1.961 177.765 175.800 0.006 0.000 1.090 36 F CA 1.402 59.400 58.000 -0.004 0.000 1.307 36 F CB 0.187 39.181 39.000 -0.010 0.000 1.019 36 F HN 0.407 nan 8.300 nan 0.000 0.489 37 Q N -0.710 119.280 119.800 0.317 0.000 2.119 37 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 37 Q C 2.233 178.350 176.000 0.193 0.000 0.972 37 Q CA 1.324 57.252 55.803 0.208 0.000 0.847 37 Q CB -0.880 27.933 28.738 0.125 0.000 0.903 37 Q HN 0.408 nan 8.270 nan 0.000 0.433 38 M N 1.371 121.094 119.600 0.204 0.000 2.296 38 M HA -0.112 4.369 4.480 0.000 0.000 0.265 38 M C 1.681 178.118 176.300 0.227 0.000 1.064 38 M CA 1.286 56.761 55.300 0.291 0.000 1.109 38 M CB -0.297 32.396 32.600 0.156 0.000 1.396 38 M HN 0.244 nan 8.290 nan 0.000 0.430 39 E N -0.690 119.536 120.200 0.042 0.000 2.333 39 E HA -0.204 4.146 4.350 0.000 0.000 0.198 39 E C 1.571 178.110 176.600 -0.101 0.000 1.007 39 E CA 0.568 56.940 56.400 -0.046 0.000 0.845 39 E CB 0.126 29.715 29.700 -0.186 0.000 0.766 39 E HN 0.347 nan 8.360 nan 0.000 0.507 40 R N -0.218 120.162 120.500 -0.199 0.000 2.120 40 R HA -0.133 4.207 4.340 0.000 0.000 0.234 40 R C 0.288 176.322 176.300 -0.443 0.000 1.123 40 R CA 0.934 56.809 56.100 -0.374 0.000 0.975 40 R CB -0.636 29.380 30.300 -0.474 0.000 0.866 40 R HN 0.273 nan 8.270 nan 0.000 0.446 41 Y N 0.007 120.302 120.300 -0.007 0.000 2.931 41 Y HA 0.452 5.002 4.550 0.000 0.000 0.330 41 Y C 0.309 176.226 175.900 0.029 0.000 1.115 41 Y CA -0.600 57.505 58.100 0.007 0.000 1.283 41 Y CB 0.831 39.298 38.460 0.010 0.000 1.215 41 Y HN -0.303 nan 8.280 nan 0.000 0.534 42 V N 1.446 121.447 119.914 0.145 0.000 3.076 42 V HA 0.367 4.487 4.120 0.000 0.000 0.311 42 V C -1.243 174.967 176.094 0.194 0.000 1.346 42 V CA -0.398 62.001 62.300 0.165 0.000 1.056 42 V CB 2.505 34.410 31.823 0.136 0.000 1.093 42 V HN 0.403 nan 8.190 nan 0.000 0.468 43 Y N 0.879 121.214 120.300 0.058 0.000 2.912 43 Y HA 0.585 5.135 4.550 0.000 0.000 0.250 43 Y C -0.000 175.911 175.900 0.019 0.000 1.073 43 Y CA 0.223 58.343 58.100 0.032 0.000 1.275 43 Y CB 0.540 39.020 38.460 0.033 0.000 1.470 43 Y HN 0.670 nan 8.280 nan 0.000 0.447 44 K N -1.072 119.404 120.400 0.127 0.000 2.711 44 K HA 0.302 4.622 4.320 0.000 0.000 0.294 44 K C -0.706 175.849 176.600 -0.074 0.000 1.037 44 K CA -0.625 55.658 56.287 -0.007 0.000 0.858 44 K CB 0.530 32.957 32.500 -0.121 0.000 1.521 44 K HN -0.175 nan 8.250 nan 0.000 0.386 45 R N 1.482 121.872 120.500 -0.184 0.000 4.739 45 R HA 0.121 4.461 4.340 0.000 0.000 0.203 45 R C -0.327 175.726 176.300 -0.412 0.000 2.125 45 R CA 0.098 55.959 56.100 -0.399 0.000 1.743 45 R CB -0.150 30.020 30.300 -0.216 0.000 1.271 45 R HN 0.166 nan 8.270 nan 0.000 0.746 46 R N -0.469 119.813 120.500 -0.363 0.000 2.543 46 R HA 0.136 4.477 4.340 0.000 0.000 0.268 46 R C 0.622 176.814 176.300 -0.179 0.000 1.067 46 R CA -0.225 55.751 56.100 -0.207 0.000 1.142 46 R CB 1.031 31.250 30.300 -0.134 0.000 1.110 46 R HN 0.039 nan 8.270 nan 0.000 0.549 47 T N -0.418 114.070 114.554 -0.108 0.000 2.689 47 T HA -0.039 4.311 4.350 0.000 0.000 0.308 47 T C 0.480 175.149 174.700 -0.053 0.000 1.021 47 T CA 0.531 62.587 62.100 -0.074 0.000 0.973 47 T CB 0.151 68.990 68.868 -0.049 0.000 1.113 47 T HN 0.685 nan 8.240 nan 0.000 0.522 48 D N -1.148 119.236 120.400 -0.026 0.000 3.077 48 D HA -0.158 4.482 4.640 0.000 0.000 0.212 48 D C 0.641 176.943 176.300 0.003 0.000 1.125 48 D CA 2.541 56.536 54.000 -0.009 0.000 0.970 48 D CB -1.569 39.225 40.800 -0.010 0.000 1.110 48 D HN 1.286 nan 8.370 nan 0.000 0.419 49 G N -0.299 108.500 108.800 -0.003 0.000 2.221 49 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 49 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 49 G C 0.322 175.261 174.900 0.066 0.000 1.041 49 G CA 0.388 45.513 45.100 0.042 0.000 0.807 49 G HN 0.627 nan 8.290 nan 0.000 0.502 50 I N -0.267 120.295 120.570 -0.013 0.000 2.354 50 I HA 0.438 4.609 4.170 0.000 0.000 0.292 50 I C -0.255 175.821 176.117 -0.068 0.000 0.989 50 I CA -1.167 60.147 61.300 0.023 0.000 1.188 50 I CB 1.299 39.304 38.000 0.009 0.000 1.342 50 I HN 0.007 nan 8.210 nan 0.000 0.457 51 Y N 6.256 126.577 120.300 0.034 0.000 2.335 51 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 51 Y C -0.164 175.772 175.900 0.060 0.000 0.987 51 Y CA -0.459 57.667 58.100 0.043 0.000 1.140 51 Y CB 1.290 39.778 38.460 0.046 0.000 1.173 51 Y HN 0.369 nan 8.280 nan 0.000 0.486 52 I N 5.430 126.087 120.570 0.144 0.000 2.312 52 I HA 0.226 4.396 4.170 0.000 0.000 0.290 52 I C -0.262 175.986 176.117 0.218 0.000 1.008 52 I CA -0.389 61.008 61.300 0.161 0.000 1.226 52 I CB 0.953 39.035 38.000 0.137 0.000 1.371 52 I HN 0.486 nan 8.210 nan 0.000 0.468 53 I N 6.653 127.340 120.570 0.195 0.000 2.365 53 I HA 0.285 4.456 4.170 0.000 0.000 0.291 53 I C 0.028 176.226 176.117 0.134 0.000 1.004 53 I CA -0.333 61.072 61.300 0.174 0.000 1.311 53 I CB 0.896 38.982 38.000 0.143 0.000 1.401 53 I HN 0.567 nan 8.210 nan 0.000 0.491 54 N N 5.383 124.114 118.700 0.051 0.000 2.479 54 N HA 0.036 4.776 4.740 0.000 0.000 0.257 54 N C 0.497 175.919 175.510 -0.147 0.000 1.232 54 N CA -0.018 52.877 53.050 -0.257 0.000 0.920 54 N CB 1.071 39.255 38.487 -0.505 0.000 1.105 54 N HN 0.580 nan 8.380 nan 0.000 0.444 55 L N 2.261 123.371 121.223 -0.189 0.000 2.202 55 L HA 0.248 4.588 4.340 0.000 0.000 0.205 55 L C 2.360 179.206 176.870 -0.040 0.000 1.083 55 L CA 1.067 55.866 54.840 -0.068 0.000 0.790 55 L CB -0.890 41.130 42.059 -0.065 0.000 0.942 55 L HN 0.724 nan 8.230 nan 0.000 0.452 56 G N -0.044 108.686 108.800 -0.116 0.000 2.440 56 G HA2 -0.224 3.737 3.960 0.000 0.000 0.218 56 G HA3 -0.224 3.737 3.960 0.000 0.000 0.218 56 G C 1.757 176.698 174.900 0.068 0.000 1.154 56 G CA 0.530 45.617 45.100 -0.021 0.000 0.767 56 G HN 0.172 nan 8.290 nan 0.000 0.552 57 K N 0.238 120.634 120.400 -0.007 0.000 2.148 57 K HA -0.046 4.274 4.320 0.000 0.000 0.204 57 K C 2.736 179.401 176.600 0.109 0.000 1.050 57 K CA 1.298 57.624 56.287 0.064 0.000 0.942 57 K CB -0.720 31.820 32.500 0.067 0.000 0.724 57 K HN 0.278 nan 8.250 nan 0.000 0.446 58 T N 0.499 115.107 114.554 0.089 0.000 2.665 58 T HA -0.202 4.149 4.350 0.000 0.000 0.268 58 T C 1.377 176.162 174.700 0.143 0.000 1.035 58 T CA 1.438 63.598 62.100 0.100 0.000 1.151 58 T CB -0.312 68.613 68.868 0.095 0.000 0.862 58 T HN 0.360 nan 8.240 nan 0.000 0.438 59 W N 2.293 123.581 121.300 -0.020 0.000 2.338 59 W HA -0.091 4.569 4.660 0.000 0.000 0.304 59 W C 2.383 178.893 176.519 -0.016 0.000 1.212 59 W CA 1.068 58.400 57.345 -0.021 0.000 1.264 59 W CB -0.670 28.773 29.460 -0.029 0.000 1.142 59 W HN 0.387 nan 8.180 nan 0.000 0.512 60 E N 0.114 120.290 120.200 -0.040 0.000 2.085 60 E HA -0.249 4.101 4.350 0.000 0.000 0.194 60 E C 2.081 178.598 176.600 -0.140 0.000 0.994 60 E CA 1.680 57.989 56.400 -0.151 0.000 0.801 60 E CB -0.142 29.552 29.700 -0.011 0.000 0.743 60 E HN 0.095 nan 8.360 nan 0.000 0.453 61 K N 0.522 120.887 120.400 -0.057 0.000 2.025 61 K HA -0.107 4.213 4.320 0.000 0.000 0.207 61 K C 2.397 178.943 176.600 -0.090 0.000 1.049 61 K CA 0.885 57.132 56.287 -0.066 0.000 0.933 61 K CB -0.437 32.031 32.500 -0.054 0.000 0.714 61 K HN 0.308 nan 8.250 nan 0.000 0.438 62 L N 1.244 122.426 121.223 -0.069 0.000 2.079 62 L HA -0.213 4.127 4.340 0.000 0.000 0.210 62 L C 2.927 179.720 176.870 -0.128 0.000 1.081 62 L CA 1.424 56.233 54.840 -0.052 0.000 0.752 62 L CB -0.678 41.389 42.059 0.015 0.000 0.896 62 L HN 0.350 nan 8.230 nan 0.000 0.433 63 Q N 0.806 120.462 119.800 -0.240 0.000 2.020 63 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 63 Q C 2.434 178.325 176.000 -0.182 0.000 0.982 63 Q CA 1.679 57.322 55.803 -0.267 0.000 0.838 63 Q CB -0.119 28.370 28.738 -0.416 0.000 0.899 63 Q HN 0.533 nan 8.270 nan 0.000 0.423 64 L N 0.234 121.359 121.223 -0.163 0.000 2.083 64 L HA -0.156 4.184 4.340 0.000 0.000 0.209 64 L C 2.341 179.144 176.870 -0.110 0.000 1.083 64 L CA 1.358 56.124 54.840 -0.123 0.000 0.752 64 L CB -0.437 41.561 42.059 -0.102 0.000 0.899 64 L HN 0.369 nan 8.230 nan 0.000 0.433 65 A N -0.042 122.711 122.820 -0.113 0.000 1.858 65 A HA -0.196 4.124 4.320 0.000 0.000 0.216 65 A C 2.441 179.961 177.584 -0.106 0.000 1.190 65 A CA 1.783 53.752 52.037 -0.113 0.000 0.617 65 A CB -0.992 17.942 19.000 -0.110 0.000 0.827 65 A HN 0.560 nan 8.150 nan 0.000 0.443 66 A N -0.623 122.136 122.820 -0.101 0.000 1.933 66 A HA -0.144 4.176 4.320 0.000 0.000 0.218 66 A C 2.187 179.719 177.584 -0.087 0.000 1.175 66 A CA 1.424 53.406 52.037 -0.093 0.000 0.628 66 A CB -0.450 18.495 19.000 -0.092 0.000 0.814 66 A HN 0.413 nan 8.150 nan 0.000 0.444 67 R N -0.300 120.144 120.500 -0.093 0.000 2.091 67 R HA -0.105 4.235 4.340 0.000 0.000 0.238 67 R C 2.099 178.357 176.300 -0.071 0.000 1.136 67 R CA 1.493 57.544 56.100 -0.082 0.000 0.959 67 R CB -1.339 28.909 30.300 -0.088 0.000 0.856 67 R HN 0.443 nan 8.270 nan 0.000 0.437 68 V N 1.747 121.616 119.914 -0.076 0.000 2.295 68 V HA -0.225 3.895 4.120 0.000 0.000 0.246 68 V C 2.502 178.559 176.094 -0.062 0.000 1.049 68 V CA 1.441 63.700 62.300 -0.068 0.000 1.024 68 V CB -0.426 31.350 31.823 -0.078 0.000 0.648 68 V HN 0.121 nan 8.190 nan 0.000 0.447 69 I N -0.090 120.438 120.570 -0.070 0.000 2.142 69 I HA -0.183 3.987 4.170 0.000 0.000 0.240 69 I C 2.465 178.555 176.117 -0.045 0.000 1.078 69 I CA 1.666 62.931 61.300 -0.060 0.000 1.343 69 I CB -1.126 36.832 38.000 -0.070 0.000 1.046 69 I HN 0.166 nan 8.210 nan 0.000 0.405 70 V N 1.154 121.039 119.914 -0.049 0.000 2.379 70 V HA -0.157 3.963 4.120 0.000 0.000 0.245 70 V C 2.787 178.861 176.094 -0.032 0.000 1.044 70 V CA 1.502 63.778 62.300 -0.040 0.000 1.036 70 V CB -0.938 30.857 31.823 -0.046 0.000 0.664 70 V HN 0.441 nan 8.190 nan 0.000 0.453 71 A N -0.481 122.319 122.820 -0.034 0.000 1.940 71 A HA -0.126 4.194 4.320 0.000 0.000 0.219 71 A C 1.831 179.402 177.584 -0.021 0.000 1.176 71 A CA 1.425 53.445 52.037 -0.028 0.000 0.631 71 A CB -0.446 18.535 19.000 -0.032 0.000 0.814 71 A HN 0.493 nan 8.150 nan 0.000 0.446 72 I N 0.446 121.004 120.570 -0.020 0.000 2.664 72 I HA 0.054 4.224 4.170 0.000 0.000 0.291 72 I C 1.098 177.210 176.117 -0.008 0.000 1.120 72 I CA -0.081 61.211 61.300 -0.012 0.000 1.503 72 I CB -0.223 37.770 38.000 -0.013 0.000 1.506 72 I HN 0.385 nan 8.210 nan 0.000 0.621 73 E N 2.167 122.362 120.200 -0.009 0.000 2.077 73 E HA -0.169 4.181 4.350 0.000 0.000 0.193 73 E C 0.420 177.021 176.600 0.002 0.000 0.989 73 E CA 0.674 57.071 56.400 -0.004 0.000 0.800 73 E CB -0.003 29.692 29.700 -0.009 0.000 0.746 73 E HN 0.765 nan 8.360 nan 0.000 0.452 74 N N 2.435 121.135 118.700 -0.000 0.000 2.454 74 N HA 0.018 4.758 4.740 0.000 0.000 0.260 74 N C -2.521 172.995 175.510 0.010 0.000 1.218 74 N CA -0.952 52.100 53.050 0.004 0.000 0.904 74 N CB 0.001 38.489 38.487 0.002 0.000 1.065 74 N HN -0.130 nan 8.380 nan 0.000 0.462 75 P HA -0.065 nan 4.420 nan 0.000 0.258 75 P C -1.136 176.181 177.300 0.029 0.000 1.187 75 P CA 0.387 63.501 63.100 0.023 0.000 0.767 75 P CB 0.162 31.878 31.700 0.027 0.000 0.770 76 Q N 1.581 121.401 119.800 0.032 0.000 2.359 76 Q HA 0.603 4.943 4.340 0.000 0.000 0.274 76 Q C -1.535 174.496 176.000 0.052 0.000 1.074 76 Q CA -0.968 54.858 55.803 0.038 0.000 0.810 76 Q CB 1.675 30.429 28.738 0.027 0.000 1.342 76 Q HN 0.117 nan 8.270 nan 0.000 0.427 77 D N 1.613 122.052 120.400 0.065 0.000 2.193 77 D HA 0.583 5.223 4.640 0.000 0.000 0.249 77 D C -0.861 175.495 176.300 0.093 0.000 1.034 77 D CA -0.186 53.864 54.000 0.084 0.000 0.902 77 D CB 1.283 42.140 40.800 0.095 0.000 1.182 77 D HN 0.464 nan 8.370 nan 0.000 0.436 78 I N 1.205 121.842 120.570 0.112 0.000 2.646 78 I HA 0.400 4.570 4.170 0.000 0.000 0.299 78 I C -0.811 175.402 176.117 0.161 0.000 1.036 78 I CA -0.897 60.475 61.300 0.120 0.000 1.074 78 I CB 1.832 39.891 38.000 0.098 0.000 1.258 78 I HN 0.212 nan 8.210 nan 0.000 0.430 79 I N 6.008 126.689 120.570 0.185 0.000 2.389 79 I HA 0.584 4.754 4.170 0.000 0.000 0.288 79 I C -0.954 175.284 176.117 0.201 0.000 0.999 79 I CA -0.331 61.096 61.300 0.211 0.000 1.129 79 I CB 1.231 39.383 38.000 0.253 0.000 1.288 79 I HN 0.248 nan 8.210 nan 0.000 0.444 80 V N 7.692 127.714 119.914 0.180 0.000 2.630 80 V HA 0.633 4.753 4.120 0.000 0.000 0.305 80 V C -0.499 175.689 176.094 0.157 0.000 1.046 80 V CA -0.530 61.896 62.300 0.210 0.000 0.934 80 V CB 1.666 33.670 31.823 0.303 0.000 1.003 80 V HN 0.792 nan 8.190 nan 0.000 0.451 81 Q N 1.695 121.599 119.800 0.174 0.000 2.309 81 Q HA 0.733 5.073 4.340 0.000 0.000 0.273 81 Q C -1.188 174.893 176.000 0.135 0.000 1.040 81 Q CA -0.666 55.222 55.803 0.141 0.000 0.834 81 Q CB 2.205 31.046 28.738 0.172 0.000 1.345 81 Q HN 0.541 nan 8.270 nan 0.000 0.414 82 S N 0.771 116.531 115.700 0.099 0.000 2.446 82 S HA 0.533 5.003 4.470 0.000 0.000 0.230 82 S C -0.162 174.475 174.600 0.061 0.000 1.051 82 S CA 0.286 58.540 58.200 0.091 0.000 1.113 82 S CB 0.928 64.180 63.200 0.087 0.000 1.184 82 S HN 0.804 nan 8.310 nan 0.000 0.435 83 A N 3.932 126.792 122.820 0.066 0.000 1.968 83 A HA 0.192 4.512 4.320 0.000 0.000 0.217 83 A C 1.297 178.905 177.584 0.041 0.000 1.169 83 A CA 0.505 52.574 52.037 0.053 0.000 0.638 83 A CB -0.173 18.865 19.000 0.062 0.000 0.812 83 A HN 0.741 nan 8.150 nan 0.000 0.446 84 R N 0.154 120.687 120.500 0.056 0.000 2.491 84 R HA 0.180 4.520 4.340 0.000 0.000 0.283 84 R C -1.921 174.411 176.300 0.053 0.000 1.072 84 R CA -1.491 54.648 56.100 0.065 0.000 1.048 84 R CB 0.520 30.876 30.300 0.093 0.000 0.983 84 R HN 0.037 nan 8.270 nan 0.000 0.450 85 P HA -0.198 nan 4.420 nan 0.000 0.215 85 P C 0.445 177.705 177.300 -0.066 0.000 1.157 85 P CA 1.497 64.574 63.100 -0.037 0.000 0.874 85 P CB -0.103 31.556 31.700 -0.069 0.000 0.790 86 Y N -0.397 119.894 120.300 -0.016 0.000 2.224 86 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 86 Y C 2.629 178.518 175.900 -0.019 0.000 1.146 86 Y CA 1.915 60.004 58.100 -0.018 0.000 1.182 86 Y CB -0.985 37.472 38.460 -0.006 0.000 0.983 86 Y HN -0.050 nan 8.280 nan 0.000 0.524 87 G N -1.284 107.619 108.800 0.172 0.000 2.464 87 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 87 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 87 G C 1.345 176.262 174.900 0.029 0.000 1.138 87 G CA 0.317 45.478 45.100 0.103 0.000 0.793 87 G HN 0.354 nan 8.290 nan 0.000 0.539 88 Q N 0.175 119.972 119.800 -0.006 0.000 1.948 88 Q HA -0.062 4.279 4.340 0.000 0.000 0.205 88 Q C 2.807 178.748 176.000 -0.098 0.000 0.992 88 Q CA 1.151 56.924 55.803 -0.050 0.000 0.849 88 Q CB -0.234 28.458 28.738 -0.078 0.000 0.918 88 Q HN 0.317 nan 8.270 nan 0.000 0.421 89 R N 0.270 120.690 120.500 -0.134 0.000 2.091 89 R HA -0.131 4.209 4.340 0.000 0.000 0.238 89 R C 2.317 178.477 176.300 -0.234 0.000 1.136 89 R CA 1.153 57.134 56.100 -0.198 0.000 0.959 89 R CB -0.494 29.669 30.300 -0.229 0.000 0.856 89 R HN 0.262 nan 8.270 nan 0.000 0.437 90 A N 0.707 123.416 122.820 -0.185 0.000 1.940 90 A HA -0.132 4.188 4.320 0.000 0.000 0.219 90 A C 2.341 179.851 177.584 -0.122 0.000 1.176 90 A CA 1.333 53.248 52.037 -0.203 0.000 0.631 90 A CB -0.613 18.380 19.000 -0.011 0.000 0.814 90 A HN 0.162 nan 8.150 nan 0.000 0.446 91 V N 0.036 119.876 119.914 -0.123 0.000 2.392 91 V HA -0.252 3.868 4.120 0.000 0.000 0.249 91 V C 2.515 178.534 176.094 -0.126 0.000 1.059 91 V CA 2.002 64.206 62.300 -0.160 0.000 1.051 91 V CB -0.476 31.288 31.823 -0.098 0.000 0.658 91 V HN 0.613 nan 8.190 nan 0.000 0.455 92 L N -0.839 120.283 121.223 -0.169 0.000 2.017 92 L HA -0.157 4.183 4.340 0.000 0.000 0.208 92 L C 2.715 179.466 176.870 -0.198 0.000 1.073 92 L CA 1.537 56.268 54.840 -0.182 0.000 0.745 92 L CB -0.638 41.271 42.059 -0.250 0.000 0.894 92 L HN 0.248 nan 8.230 nan 0.000 0.432 93 K N -0.245 119.950 120.400 -0.342 0.000 2.001 93 K HA -0.120 4.200 4.320 0.000 0.000 0.208 93 K C 2.095 178.477 176.600 -0.364 0.000 1.048 93 K CA 1.422 57.375 56.287 -0.557 0.000 0.932 93 K CB -0.468 31.369 32.500 -1.105 0.000 0.715 93 K HN 0.128 nan 8.250 nan 0.000 0.437 94 F N 1.463 121.289 119.950 -0.206 0.000 2.269 94 F HA -0.157 4.371 4.527 0.000 0.000 0.301 94 F C 2.465 178.380 175.800 0.191 0.000 1.082 94 F CA 1.070 59.146 58.000 0.126 0.000 1.360 94 F CB -0.611 38.275 39.000 -0.191 0.000 1.041 94 F HN 0.055 nan 8.300 nan 0.000 0.512 95 A N -0.362 122.612 122.820 0.257 0.000 1.873 95 A HA -0.211 4.109 4.320 0.000 0.000 0.215 95 A C 2.151 179.859 177.584 0.207 0.000 1.186 95 A CA 1.549 53.710 52.037 0.207 0.000 0.616 95 A CB -0.717 18.326 19.000 0.071 0.000 0.823 95 A HN 0.425 nan 8.150 nan 0.000 0.442 96 Q N -2.119 117.770 119.800 0.148 0.000 2.167 96 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 96 Q C 1.972 178.113 176.000 0.235 0.000 0.970 96 Q CA 1.448 57.334 55.803 0.138 0.000 0.855 96 Q CB -0.316 28.464 28.738 0.070 0.000 0.911 96 Q HN 0.774 nan 8.270 nan 0.000 0.438 97 Y N 0.994 121.392 120.300 0.162 0.000 2.207 97 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 97 Y C 2.472 178.487 175.900 0.192 0.000 1.156 97 Y CA 1.824 60.057 58.100 0.222 0.000 1.182 97 Y CB -0.249 38.456 38.460 0.408 0.000 0.979 97 Y HN 0.007 nan 8.280 nan 0.000 0.521 98 T N -1.891 112.846 114.554 0.306 0.000 3.037 98 T HA 0.248 4.598 4.350 0.000 0.000 0.251 98 T C 1.476 176.260 174.700 0.140 0.000 1.079 98 T CA 1.040 63.239 62.100 0.166 0.000 1.067 98 T CB -0.560 68.438 68.868 0.215 0.000 0.948 98 T HN 0.612 nan 8.240 nan 0.000 0.496 99 G N 0.914 109.808 108.800 0.157 0.000 2.176 99 G HA2 -0.097 3.863 3.960 0.000 0.000 0.253 99 G HA3 -0.097 3.863 3.960 0.000 0.000 0.253 99 G C 0.283 175.267 174.900 0.139 0.000 0.979 99 G CA 0.132 45.307 45.100 0.125 0.000 0.641 99 G HN 1.022 nan 8.290 nan 0.000 0.530 100 A N 0.002 122.919 122.820 0.161 0.000 2.388 100 A HA 0.634 4.954 4.320 0.000 0.000 0.257 100 A C 0.359 178.049 177.584 0.176 0.000 1.095 100 A CA 0.408 52.547 52.037 0.170 0.000 0.791 100 A CB 0.310 19.419 19.000 0.182 0.000 1.029 100 A HN 1.014 nan 8.150 nan 0.000 0.489 101 H N 0.582 119.708 119.070 0.093 0.000 2.671 101 H HA 0.582 5.138 4.556 0.000 0.000 0.372 101 H C 0.186 175.566 175.328 0.087 0.000 1.227 101 H CA 0.988 57.078 56.048 0.071 0.000 1.426 101 H CB 0.797 30.581 29.762 0.037 0.000 1.480 101 H HN 1.000 nan 8.280 nan 0.000 0.611 102 A N 3.080 125.424 122.820 -0.795 0.000 2.566 102 A HA 0.471 4.791 4.320 0.000 0.000 0.290 102 A C -1.647 175.659 177.584 -0.463 0.000 1.071 102 A CA -0.552 51.265 52.037 -0.367 0.000 0.658 102 A CB 0.745 19.670 19.000 -0.126 0.000 1.285 102 A HN 0.697 nan 8.150 nan 0.000 0.427 103 I N 0.763 121.250 120.570 -0.138 0.000 2.468 103 I HA 0.571 4.741 4.170 0.000 0.000 0.284 103 I C 0.788 176.892 176.117 -0.020 0.000 1.038 103 I CA -0.317 60.941 61.300 -0.070 0.000 1.083 103 I CB 1.735 39.756 38.000 0.035 0.000 1.223 103 I HN 0.892 nan 8.210 nan 0.000 0.443 104 A N 5.541 128.330 122.820 -0.051 0.000 1.898 104 A HA 0.301 4.621 4.320 0.000 0.000 0.214 104 A C 1.278 178.850 177.584 -0.020 0.000 1.183 104 A CA 1.096 53.106 52.037 -0.045 0.000 0.622 104 A CB -0.601 18.348 19.000 -0.084 0.000 0.824 104 A HN 0.695 nan 8.150 nan 0.000 0.444 105 G N -0.819 107.973 108.800 -0.013 0.000 2.509 105 G HA2 0.453 4.413 3.960 0.000 0.000 0.269 105 G HA3 0.453 4.413 3.960 0.000 0.000 0.269 105 G C -0.444 174.470 174.900 0.024 0.000 1.416 105 G CA -0.794 44.304 45.100 -0.004 0.000 1.052 105 G HN 0.295 nan 8.290 nan 0.000 0.542 106 R N 0.154 120.667 120.500 0.022 0.000 2.316 106 R HA 0.186 4.526 4.340 0.000 0.000 0.314 106 R C 0.347 176.689 176.300 0.069 0.000 1.069 106 R CA -0.332 55.798 56.100 0.050 0.000 0.959 106 R CB 0.102 30.422 30.300 0.033 0.000 0.987 106 R HN 0.553 nan 8.270 nan 0.000 0.446 107 H N 2.493 121.575 119.070 0.019 0.000 3.145 107 H HA -0.018 4.538 4.556 0.000 0.000 0.263 107 H C -0.264 175.079 175.328 0.024 0.000 1.057 107 H CA 0.482 56.545 56.048 0.025 0.000 1.477 107 H CB 0.429 30.216 29.762 0.042 0.000 1.529 107 H HN 0.444 nan 8.280 nan 0.000 0.508 108 T N 6.204 120.672 114.554 -0.144 0.000 2.856 108 T HA 0.189 4.539 4.350 0.000 0.000 0.306 108 T C -2.176 172.527 174.700 0.006 0.000 1.062 108 T CA -1.112 60.956 62.100 -0.054 0.000 1.083 108 T CB 0.748 69.567 68.868 -0.082 0.000 0.984 108 T HN 0.531 nan 8.240 nan 0.000 0.542 109 P HA 0.340 nan 4.420 nan 0.000 0.279 109 P C 0.478 177.831 177.300 0.088 0.000 1.276 109 P CA 0.140 63.328 63.100 0.148 0.000 0.801 109 P CB 0.208 31.973 31.700 0.110 0.000 1.127 110 G N -0.477 108.390 108.800 0.113 0.000 2.296 110 G HA2 -0.307 3.653 3.960 0.000 0.000 0.282 110 G HA3 -0.307 3.653 3.960 0.000 0.000 0.282 110 G C 0.949 175.872 174.900 0.038 0.000 1.014 110 G CA 1.117 46.265 45.100 0.080 0.000 0.812 110 G HN 0.477 nan 8.290 nan 0.000 0.508 111 T N -0.112 114.459 114.554 0.028 0.000 2.639 111 T HA -0.018 4.332 4.350 0.000 0.000 0.261 111 T C 1.995 176.628 174.700 -0.112 0.000 1.053 111 T CA 1.748 63.760 62.100 -0.146 0.000 1.158 111 T CB -0.261 68.380 68.868 -0.380 0.000 0.863 111 T HN 0.283 nan 8.240 nan 0.000 0.413 112 F N 1.643 121.644 119.950 0.086 0.000 2.146 112 F HA -0.065 4.463 4.527 0.000 0.000 0.298 112 F C 2.917 178.731 175.800 0.023 0.000 1.096 112 F CA 0.958 58.988 58.000 0.049 0.000 1.275 112 F CB -1.327 37.706 39.000 0.055 0.000 1.008 112 F HN 0.105 nan 8.300 nan 0.000 0.480 113 T N -0.519 114.179 114.554 0.241 0.000 2.652 113 T HA -0.170 4.180 4.350 0.000 0.000 0.267 113 T C 0.823 175.569 174.700 0.077 0.000 1.039 113 T CA 1.279 63.459 62.100 0.134 0.000 1.153 113 T CB -0.341 68.593 68.868 0.111 0.000 0.863 113 T HN 0.030 nan 8.240 nan 0.000 0.428 114 N N 1.861 120.590 118.700 0.050 0.000 2.707 114 N HA 0.169 4.909 4.740 0.000 0.000 0.235 114 N C 0.731 176.230 175.510 -0.018 0.000 1.028 114 N CA -0.061 52.997 53.050 0.013 0.000 0.906 114 N CB 1.452 39.941 38.487 0.004 0.000 1.131 114 N HN 0.432 nan 8.380 nan 0.000 0.509 115 Q N 1.758 121.546 119.800 -0.020 0.000 2.226 115 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 115 Q C 0.958 176.917 176.000 -0.069 0.000 0.975 115 Q CA 1.110 56.880 55.803 -0.056 0.000 0.866 115 Q CB 0.235 28.937 28.738 -0.060 0.000 0.915 115 Q HN 0.409 nan 8.270 nan 0.000 0.440 116 L N 0.903 122.100 121.223 -0.043 0.000 2.043 116 L HA -0.263 4.077 4.340 0.000 0.000 0.212 116 L C 2.377 179.227 176.870 -0.033 0.000 1.075 116 L CA 1.923 56.747 54.840 -0.027 0.000 0.752 116 L CB -0.781 41.272 42.059 -0.011 0.000 0.891 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 Q N -1.236 118.533 119.800 -0.051 0.000 2.123 117 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 117 Q C 0.816 176.753 176.000 -0.105 0.000 0.966 117 Q CA 0.999 56.764 55.803 -0.063 0.000 0.845 117 Q CB -0.208 28.489 28.738 -0.067 0.000 0.907 117 Q HN 0.499 nan 8.270 nan 0.000 0.439 118 T N 0.580 115.049 114.554 -0.142 0.000 2.667 118 T HA 0.029 4.379 4.350 0.000 0.000 0.305 118 T C 0.397 174.983 174.700 -0.191 0.000 1.022 118 T CA -0.382 61.587 62.100 -0.218 0.000 0.995 118 T CB 0.886 69.612 68.868 -0.238 0.000 1.026 118 T HN 0.128 nan 8.240 nan 0.000 0.527 119 S N -0.600 114.953 115.700 -0.244 0.000 2.560 119 S HA -0.023 4.447 4.470 0.000 0.000 0.276 119 S C 1.042 175.624 174.600 -0.030 0.000 1.350 119 S CA -0.500 57.623 58.200 -0.128 0.000 1.024 119 S CB -0.261 62.884 63.200 -0.093 0.000 0.864 119 S HN 0.566 nan 8.310 nan 0.000 0.536 120 F N 3.380 123.296 119.950 -0.058 0.000 2.095 120 F HA 0.014 4.541 4.527 0.000 0.000 0.298 120 F C 1.377 177.168 175.800 -0.014 0.000 1.104 120 F CA 1.588 59.569 58.000 -0.031 0.000 1.232 120 F CB -0.677 38.313 39.000 -0.018 0.000 0.987 120 F HN 0.600 nan 8.300 nan 0.000 0.475 121 S N 0.143 115.773 115.700 -0.117 0.000 2.578 121 S HA 0.364 4.834 4.470 0.000 0.000 0.283 121 S C -0.462 174.073 174.600 -0.108 0.000 1.195 121 S CA -0.961 57.109 58.200 -0.217 0.000 1.050 121 S CB 1.384 64.580 63.200 -0.007 0.000 1.012 121 S HN 0.335 nan 8.310 nan 0.000 0.511 122 E N 1.739 121.884 120.200 -0.092 0.000 2.404 122 E HA 0.265 4.615 4.350 0.000 0.000 0.261 122 E C -2.323 174.324 176.600 0.079 0.000 1.074 122 E CA -1.509 54.903 56.400 0.019 0.000 0.917 122 E CB -0.016 29.712 29.700 0.046 0.000 0.965 122 E HN 0.450 nan 8.360 nan 0.000 0.433 123 P HA 0.074 nan 4.420 nan 0.000 0.275 123 P C 0.139 177.510 177.300 0.119 0.000 1.227 123 P CA -0.124 63.082 63.100 0.176 0.000 0.781 123 P CB 0.724 32.602 31.700 0.297 0.000 0.906 124 R N 1.051 121.597 120.500 0.076 0.000 2.115 124 R HA -0.007 4.333 4.340 0.000 0.000 0.230 124 R C 0.597 176.908 176.300 0.019 0.000 1.111 124 R CA 1.308 57.431 56.100 0.037 0.000 0.976 124 R CB -0.530 29.785 30.300 0.026 0.000 0.870 124 R HN 0.445 nan 8.270 nan 0.000 0.445 125 L N -3.892 117.354 121.223 0.038 0.000 2.801 125 L HA 0.586 4.926 4.340 0.000 0.000 0.264 125 L C -1.193 175.710 176.870 0.056 0.000 1.086 125 L CA -1.103 53.739 54.840 0.004 0.000 0.920 125 L CB 1.302 43.345 42.059 -0.027 0.000 1.529 125 L HN -0.182 nan 8.230 nan 0.000 0.399 126 L N 0.830 122.063 121.223 0.015 0.000 2.455 126 L HA 0.748 5.088 4.340 0.000 0.000 0.264 126 L C -1.703 175.162 176.870 -0.010 0.000 0.968 126 L CA -0.596 54.293 54.840 0.080 0.000 0.827 126 L CB 2.004 44.172 42.059 0.181 0.000 1.317 126 L HN 0.847 nan 8.230 nan 0.000 0.407 127 I N 4.869 125.446 120.570 0.011 0.000 2.562 127 I HA 0.622 4.792 4.170 0.000 0.000 0.301 127 I C -1.571 174.546 176.117 0.001 0.000 1.003 127 I CA -0.689 60.552 61.300 -0.099 0.000 1.127 127 I CB 1.830 39.725 38.000 -0.174 0.000 1.304 127 I HN 0.696 nan 8.210 nan 0.000 0.446 128 L N 5.915 127.084 121.223 -0.089 0.000 2.505 128 L HA 0.272 4.613 4.340 0.000 0.000 0.259 128 L C 0.300 177.258 176.870 0.146 0.000 0.952 128 L CA -0.302 54.579 54.840 0.069 0.000 0.840 128 L CB 2.277 44.342 42.059 0.011 0.000 1.358 128 L HN 0.739 nan 8.230 nan 0.000 0.409 129 T N 0.488 115.213 114.554 0.285 0.000 2.558 129 T HA -0.091 4.260 4.350 0.000 0.000 0.247 129 T C 0.259 175.074 174.700 0.192 0.000 1.146 129 T CA 1.274 63.575 62.100 0.336 0.000 1.289 129 T CB -0.045 68.982 68.868 0.266 0.000 0.905 129 T HN 0.692 nan 8.240 nan 0.000 0.397 130 D N 2.022 122.500 120.400 0.131 0.000 2.441 130 D HA 0.262 4.902 4.640 0.000 0.000 0.221 130 D C -1.448 174.887 176.300 0.059 0.000 1.156 130 D CA -2.407 51.648 54.000 0.092 0.000 0.896 130 D CB 1.521 42.370 40.800 0.082 0.000 1.028 130 D HN 0.194 nan 8.370 nan 0.000 0.509 131 P HA -0.215 nan 4.420 nan 0.000 0.215 131 P C 1.422 178.729 177.300 0.013 0.000 1.153 131 P CA 0.882 63.979 63.100 -0.004 0.000 0.853 131 P CB 0.496 32.193 31.700 -0.004 0.000 0.788 132 R N -0.106 120.434 120.500 0.066 0.000 2.080 132 R HA -0.121 4.219 4.340 0.000 0.000 0.236 132 R C 2.548 178.887 176.300 0.065 0.000 1.137 132 R CA 2.609 58.764 56.100 0.091 0.000 0.943 132 R CB -1.817 28.536 30.300 0.087 0.000 0.846 132 R HN 0.121 nan 8.270 nan 0.000 0.431 133 T N -0.150 114.433 114.554 0.049 0.000 2.674 133 T HA -0.110 4.240 4.350 0.000 0.000 0.265 133 T C 0.723 175.440 174.700 0.028 0.000 1.039 133 T CA 1.767 63.889 62.100 0.038 0.000 1.150 133 T CB -0.433 68.461 68.868 0.042 0.000 0.864 133 T HN 0.317 nan 8.240 nan 0.000 0.427 134 D N 0.340 120.748 120.400 0.013 0.000 2.338 134 D HA 0.013 4.653 4.640 0.000 0.000 0.239 134 D C 1.512 177.776 176.300 -0.060 0.000 1.095 134 D CA 0.108 54.090 54.000 -0.031 0.000 0.888 134 D CB -0.497 40.282 40.800 -0.036 0.000 0.899 134 D HN 0.516 nan 8.370 nan 0.000 0.525 135 H N 0.823 119.814 119.070 -0.133 0.000 2.457 135 H HA -0.145 4.411 4.556 0.000 0.000 0.297 135 H C 1.846 177.065 175.328 -0.180 0.000 1.092 135 H CA 1.402 57.326 56.048 -0.207 0.000 1.309 135 H CB 0.429 30.025 29.762 -0.277 0.000 1.382 135 H HN 0.132 nan 8.280 nan 0.000 0.535 136 Q N 0.742 120.568 119.800 0.042 0.000 2.061 136 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 136 Q C -0.908 175.068 176.000 -0.040 0.000 0.984 136 Q CA 2.013 57.830 55.803 0.023 0.000 0.846 136 Q CB -0.836 27.912 28.738 0.017 0.000 0.902 136 Q HN 0.393 nan 8.270 nan 0.000 0.421 137 P HA -0.114 nan 4.420 nan 0.000 0.217 137 P C 1.450 178.670 177.300 -0.135 0.000 1.151 137 P CA 1.623 64.589 63.100 -0.224 0.000 0.828 137 P CB -0.468 30.813 31.700 -0.698 0.000 0.788 138 I N -1.944 118.494 120.570 -0.220 0.000 2.286 138 I HA -0.194 3.977 4.170 0.000 0.000 0.248 138 I C 2.387 178.338 176.117 -0.277 0.000 1.115 138 I CA 1.821 62.938 61.300 -0.305 0.000 1.392 138 I CB -0.890 36.836 38.000 -0.457 0.000 1.065 138 I HN -0.220 nan 8.210 nan 0.000 0.418 139 K N 1.704 121.991 120.400 -0.189 0.000 2.032 139 K HA -0.188 4.132 4.320 0.000 0.000 0.209 139 K C 1.975 178.539 176.600 -0.060 0.000 1.048 139 K CA 2.022 58.271 56.287 -0.063 0.000 0.927 139 K CB -0.313 32.236 32.500 0.082 0.000 0.712 139 K HN 0.559 nan 8.250 nan 0.000 0.441 140 E N -0.402 119.780 120.200 -0.030 0.000 2.110 140 E HA -0.148 4.202 4.350 0.000 0.000 0.193 140 E C 1.995 178.520 176.600 -0.126 0.000 0.988 140 E CA 1.413 57.819 56.400 0.010 0.000 0.804 140 E CB -0.055 29.752 29.700 0.178 0.000 0.745 140 E HN 0.241 nan 8.360 nan 0.000 0.458 141 S N 0.818 116.314 115.700 -0.339 0.000 2.370 141 S HA -0.200 4.270 4.470 0.000 0.000 0.226 141 S C 2.150 176.573 174.600 -0.296 0.000 1.033 141 S CA 1.061 58.915 58.200 -0.576 0.000 1.011 141 S CB -0.234 62.567 63.200 -0.665 0.000 0.852 141 S HN 0.406 nan 8.310 nan 0.000 0.457 142 A N 1.295 123.999 122.820 -0.194 0.000 1.933 142 A HA 0.001 4.321 4.320 0.000 0.000 0.218 142 A C 2.128 179.669 177.584 -0.072 0.000 1.175 142 A CA 1.240 53.209 52.037 -0.113 0.000 0.628 142 A CB -0.685 18.274 19.000 -0.069 0.000 0.814 142 A HN 0.485 nan 8.150 nan 0.000 0.444 143 L N -0.652 120.536 121.223 -0.058 0.000 2.093 143 L HA -0.048 4.292 4.340 0.000 0.000 0.208 143 L C 2.362 179.210 176.870 -0.036 0.000 1.085 143 L CA 1.502 56.324 54.840 -0.029 0.000 0.755 143 L CB -0.510 41.545 42.059 -0.008 0.000 0.904 143 L HN 0.395 nan 8.230 nan 0.000 0.435 144 G N -0.486 108.280 108.800 -0.057 0.000 2.471 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 144 G C 0.359 175.224 174.900 -0.058 0.000 1.125 144 G CA 0.526 45.596 45.100 -0.050 0.000 0.775 144 G HN 0.735 nan 8.290 nan 0.000 0.548 145 N N -0.775 117.878 118.700 -0.079 0.000 2.663 145 N HA -0.130 4.610 4.740 0.000 0.000 0.263 145 N C -0.910 174.549 175.510 -0.085 0.000 1.109 145 N CA 0.095 53.101 53.050 -0.074 0.000 0.701 145 N CB -1.080 37.379 38.487 -0.046 0.000 0.879 145 N HN 0.326 nan 8.380 nan 0.000 0.550 146 I N 0.642 121.131 120.570 -0.135 0.000 2.509 146 I HA 0.418 4.588 4.170 0.000 0.000 0.293 146 I C -2.057 173.975 176.117 -0.141 0.000 1.020 146 I CA -2.258 58.958 61.300 -0.140 0.000 1.088 146 I CB 1.813 39.667 38.000 -0.243 0.000 1.267 146 I HN -0.120 nan 8.210 nan 0.000 0.430 147 P HA 0.034 nan 4.420 nan 0.000 0.264 147 P C -0.529 176.701 177.300 -0.117 0.000 1.193 147 P CA -0.004 63.039 63.100 -0.096 0.000 0.763 147 P CB 0.164 31.820 31.700 -0.072 0.000 0.810 148 T N 1.663 116.143 114.554 -0.124 0.000 2.786 148 T HA 0.729 5.079 4.350 0.000 0.000 0.283 148 T C 0.020 174.634 174.700 -0.144 0.000 0.992 148 T CA -0.825 61.191 62.100 -0.140 0.000 0.954 148 T CB 0.095 68.872 68.868 -0.152 0.000 0.934 148 T HN 0.349 nan 8.240 nan 0.000 0.440 149 I N 0.623 121.090 120.570 -0.172 0.000 2.608 149 I HA 0.982 5.152 4.170 0.000 0.000 0.295 149 I C -0.631 175.288 176.117 -0.331 0.000 1.049 149 I CA -1.364 59.794 61.300 -0.236 0.000 1.063 149 I CB 1.800 39.652 38.000 -0.247 0.000 1.248 149 I HN 0.982 nan 8.210 nan 0.000 0.424 150 A N 4.086 126.650 122.820 -0.427 0.000 2.586 150 A HA 0.736 5.056 4.320 0.000 0.000 0.291 150 A C -1.824 175.419 177.584 -0.568 0.000 1.062 150 A CA -0.588 51.128 52.037 -0.535 0.000 0.666 150 A CB 1.057 19.915 19.000 -0.235 0.000 1.281 150 A HN 0.606 nan 8.150 nan 0.000 0.421 151 F N 1.005 120.939 119.950 -0.027 0.000 2.303 151 F HA 0.512 5.039 4.527 0.000 0.000 0.368 151 F C 0.541 176.340 175.800 -0.001 0.000 1.105 151 F CA -0.614 57.375 58.000 -0.019 0.000 1.153 151 F CB 1.092 40.102 39.000 0.017 0.000 1.362 151 F HN 0.607 nan 8.300 nan 0.000 0.511 152 C N 4.504 123.857 119.300 0.087 0.000 2.411 152 C HA 0.661 5.121 4.460 0.000 0.000 0.330 152 C C 0.204 175.230 174.990 0.059 0.000 1.224 152 C CA -0.496 58.560 59.018 0.064 0.000 1.770 152 C CB 0.206 27.957 27.740 0.018 0.000 2.297 152 C HN 0.916 nan 8.230 nan 0.000 0.507 153 D N 1.817 122.258 120.400 0.069 0.000 2.511 153 D HA 0.232 4.872 4.640 0.000 0.000 0.283 153 D C 1.249 177.582 176.300 0.055 0.000 1.198 153 D CA 0.624 54.663 54.000 0.065 0.000 1.097 153 D CB -0.163 40.679 40.800 0.070 0.000 1.160 153 D HN 0.561 nan 8.370 nan 0.000 0.589 154 T N -3.644 110.943 114.554 0.055 0.000 2.995 154 T HA -0.104 4.246 4.350 0.000 0.000 0.269 154 T C 1.254 175.967 174.700 0.021 0.000 1.091 154 T CA 0.981 63.102 62.100 0.036 0.000 1.128 154 T CB -0.406 68.470 68.868 0.014 0.000 0.891 154 T HN 0.339 nan 8.240 nan 0.000 0.492 155 D N 1.771 122.190 120.400 0.032 0.000 2.392 155 D HA 0.051 4.691 4.640 0.000 0.000 0.228 155 D C -0.127 176.210 176.300 0.061 0.000 1.003 155 D CA 0.171 54.191 54.000 0.035 0.000 0.917 155 D CB 0.024 40.848 40.800 0.039 0.000 0.890 155 D HN 0.457 nan 8.370 nan 0.000 0.532 156 S N -0.141 115.606 115.700 0.077 0.000 2.595 156 S HA 0.585 5.055 4.470 0.000 0.000 0.281 156 S C -2.715 171.954 174.600 0.114 0.000 1.117 156 S CA -1.278 56.996 58.200 0.124 0.000 0.873 156 S CB 2.530 65.829 63.200 0.165 0.000 1.108 156 S HN -0.080 nan 8.310 nan 0.000 0.477 157 P HA 0.304 nan 4.420 nan 0.000 0.284 157 P C 0.575 177.858 177.300 -0.028 0.000 1.253 157 P CA -0.603 62.513 63.100 0.026 0.000 0.800 157 P CB 0.508 32.159 31.700 -0.083 0.000 0.961 158 M N 2.668 122.235 119.600 -0.054 0.000 2.229 158 M HA -0.154 4.326 4.480 0.000 0.000 0.264 158 M C 1.993 178.185 176.300 -0.180 0.000 1.063 158 M CA 1.574 56.831 55.300 -0.072 0.000 1.114 158 M CB -0.139 32.451 32.600 -0.016 0.000 1.387 158 M HN 0.285 nan 8.290 nan 0.000 0.420 159 R N 0.089 120.375 120.500 -0.356 0.000 2.133 159 R HA -0.198 4.142 4.340 0.000 0.000 0.247 159 R C 0.670 176.747 176.300 -0.372 0.000 1.151 159 R CA 2.081 57.949 56.100 -0.387 0.000 0.971 159 R CB -0.432 29.642 30.300 -0.376 0.000 0.866 159 R HN 0.661 nan 8.270 nan 0.000 0.447 160 Y N -1.637 118.658 120.300 -0.008 0.000 2.933 160 Y HA 0.490 5.040 4.550 0.000 0.000 0.380 160 Y C -0.857 174.970 175.900 -0.121 0.000 1.056 160 Y CA -1.071 56.991 58.100 -0.062 0.000 1.704 160 Y CB 0.383 38.809 38.460 -0.057 0.000 1.558 160 Y HN -0.298 nan 8.280 nan 0.000 0.501 161 V N 2.146 122.079 119.914 0.032 0.000 2.610 161 V HA 0.065 4.185 4.120 0.000 0.000 0.298 161 V C -0.138 175.920 176.094 -0.060 0.000 1.067 161 V CA -1.022 61.265 62.300 -0.021 0.000 0.894 161 V CB 1.806 33.616 31.823 -0.022 0.000 1.015 161 V HN 0.527 nan 8.190 nan 0.000 0.432 162 D N 4.461 124.816 120.400 -0.074 0.000 2.106 162 D HA -0.002 4.639 4.640 0.000 0.000 0.203 162 D C 0.498 176.746 176.300 -0.086 0.000 0.977 162 D CA 1.058 55.014 54.000 -0.072 0.000 0.844 162 D CB 0.527 41.286 40.800 -0.067 0.000 1.002 162 D HN 0.431 nan 8.370 nan 0.000 0.461 163 I N 0.961 121.464 120.570 -0.111 0.000 2.359 163 I HA 0.416 4.586 4.170 0.000 0.000 0.284 163 I C 0.351 176.367 176.117 -0.168 0.000 1.018 163 I CA -0.512 60.711 61.300 -0.127 0.000 1.173 163 I CB 2.051 39.977 38.000 -0.122 0.000 1.326 163 I HN -0.036 nan 8.210 nan 0.000 0.462 164 G N 7.063 115.758 108.800 -0.175 0.000 2.335 164 G HA2 0.630 4.590 3.960 0.000 0.000 0.316 164 G HA3 0.630 4.590 3.960 0.000 0.000 0.316 164 G C -0.434 174.348 174.900 -0.197 0.000 1.129 164 G CA -0.335 44.641 45.100 -0.206 0.000 0.899 164 G HN 0.365 nan 8.290 nan 0.000 0.448 165 I N 4.528 125.004 120.570 -0.158 0.000 2.347 165 I HA 0.258 4.429 4.170 0.000 0.000 0.283 165 I C -2.267 173.857 176.117 0.011 0.000 1.058 165 I CA -3.099 58.180 61.300 -0.034 0.000 1.202 165 I CB 1.152 39.228 38.000 0.126 0.000 1.386 165 I HN 0.208 nan 8.210 nan 0.000 0.475 166 P HA 0.435 nan 4.420 nan 0.000 0.276 166 P C -0.485 176.846 177.300 0.053 0.000 1.243 166 P CA 0.069 63.148 63.100 -0.035 0.000 0.768 166 P CB 1.559 33.182 31.700 -0.128 0.000 0.856 167 A N 2.978 125.847 122.820 0.082 0.000 2.555 167 A HA 0.237 4.557 4.320 0.000 0.000 0.299 167 A C -0.711 176.932 177.584 0.098 0.000 0.962 167 A CA -0.792 51.303 52.037 0.096 0.000 0.646 167 A CB -0.029 19.034 19.000 0.105 0.000 1.327 167 A HN 0.448 nan 8.150 nan 0.000 0.428 168 N N 0.626 119.378 118.700 0.087 0.000 2.217 168 N HA -0.089 4.651 4.740 0.000 0.000 0.268 168 N C 0.950 176.493 175.510 0.054 0.000 1.290 168 N CA 1.241 54.329 53.050 0.063 0.000 0.831 168 N CB 0.356 38.874 38.487 0.052 0.000 1.057 168 N HN 0.847 nan 8.380 nan 0.000 0.481 169 N N 2.697 121.425 118.700 0.046 0.000 2.395 169 N HA -0.088 4.652 4.740 0.000 0.000 0.175 169 N C -0.367 175.157 175.510 0.022 0.000 1.029 169 N CA 0.963 54.049 53.050 0.060 0.000 0.897 169 N CB 0.113 38.645 38.487 0.074 0.000 0.991 169 N HN 0.505 nan 8.380 nan 0.000 0.441 170 K N -1.099 119.270 120.400 -0.052 0.000 2.221 170 K HA 0.542 4.862 4.320 0.000 0.000 0.243 170 K C 0.372 176.782 176.600 -0.316 0.000 0.968 170 K CA -0.432 55.742 56.287 -0.188 0.000 0.846 170 K CB 1.105 33.481 32.500 -0.206 0.000 1.141 170 K HN 0.160 nan 8.250 nan 0.000 0.434 171 G N 1.711 110.095 108.800 -0.692 0.000 2.203 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.231 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.231 171 G C 0.641 175.421 174.900 -0.201 0.000 1.058 171 G CA 0.343 45.087 45.100 -0.594 0.000 0.781 171 G HN 0.753 nan 8.290 nan 0.000 0.496 172 K N -0.889 119.498 120.400 -0.023 0.000 2.907 172 K HA -0.391 3.929 4.320 0.000 0.000 0.196 172 K C 2.176 178.766 176.600 -0.017 0.000 0.956 172 K CA 2.579 58.905 56.287 0.065 0.000 0.810 172 K CB -0.162 32.444 32.500 0.177 0.000 1.364 172 K HN 0.546 nan 8.250 nan 0.000 0.534 173 Q N 0.162 119.869 119.800 -0.155 0.000 2.133 173 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 173 Q C 2.143 177.957 176.000 -0.311 0.000 0.991 173 Q CA 1.857 57.437 55.803 -0.371 0.000 0.867 173 Q CB -0.532 27.724 28.738 -0.804 0.000 0.911 173 Q HN 0.450 nan 8.270 nan 0.000 0.417 174 S N -0.078 115.502 115.700 -0.199 0.000 2.370 174 S HA -0.119 4.351 4.470 0.000 0.000 0.226 174 S C 1.993 176.656 174.600 0.105 0.000 1.033 174 S CA 1.022 59.285 58.200 0.106 0.000 1.011 174 S CB -0.150 63.081 63.200 0.052 0.000 0.852 174 S HN 0.360 nan 8.310 nan 0.000 0.457 175 I N 1.128 121.730 120.570 0.053 0.000 2.202 175 I HA -0.047 4.123 4.170 0.000 0.000 0.242 175 I C 2.757 178.950 176.117 0.126 0.000 1.091 175 I CA 1.105 62.424 61.300 0.032 0.000 1.368 175 I CB -0.967 37.075 38.000 0.069 0.000 1.058 175 I HN 0.431 nan 8.210 nan 0.000 0.410 176 G N 0.149 109.086 108.800 0.229 0.000 2.459 176 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 176 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 176 G C 1.715 176.908 174.900 0.488 0.000 1.183 176 G CA 1.103 46.454 45.100 0.419 0.000 0.776 176 G HN 0.404 nan 8.290 nan 0.000 0.552 177 C N -0.444 119.095 119.300 0.399 0.000 2.446 177 C HA 0.090 4.550 4.460 0.000 0.000 0.277 177 C C 2.702 177.871 174.990 0.298 0.000 1.275 177 C CA 0.636 59.906 59.018 0.419 0.000 1.727 177 C CB -0.867 27.073 27.740 0.333 0.000 2.010 177 C HN 0.426 nan 8.230 nan 0.000 0.486 178 L N -0.268 121.028 121.223 0.122 0.000 2.046 178 L HA -0.040 4.300 4.340 0.000 0.000 0.208 178 L C 2.017 178.777 176.870 -0.183 0.000 1.077 178 L CA 1.890 56.699 54.840 -0.052 0.000 0.747 178 L CB -1.004 40.948 42.059 -0.178 0.000 0.896 178 L HN 0.283 nan 8.230 nan 0.000 0.432 179 F N -1.837 117.888 119.950 -0.376 0.000 2.206 179 F HA -0.177 4.350 4.527 0.000 0.000 0.298 179 F C 2.128 177.761 175.800 -0.279 0.000 1.090 179 F CA 1.376 59.050 58.000 -0.542 0.000 1.323 179 F CB -0.500 37.955 39.000 -0.909 0.000 1.028 179 F HN 0.294 nan 8.300 nan 0.000 0.492 180 W N 0.507 121.989 121.300 0.303 0.000 2.355 180 W HA -0.209 4.451 4.660 0.000 0.000 0.309 180 W C 2.218 178.872 176.519 0.225 0.000 1.206 180 W CA 1.621 59.228 57.345 0.437 0.000 1.284 180 W CB -0.582 29.060 29.460 0.303 0.000 1.145 180 W HN 0.016 nan 8.180 nan 0.000 0.502 181 L N 0.995 122.095 121.223 -0.205 0.000 2.141 181 L HA -0.137 4.203 4.340 0.000 0.000 0.209 181 L C 2.102 178.795 176.870 -0.296 0.000 1.094 181 L CA 1.856 56.459 54.840 -0.396 0.000 0.763 181 L CB -1.334 40.677 42.059 -0.080 0.000 0.908 181 L HN 0.292 nan 8.230 nan 0.000 0.437 182 L N 0.071 121.183 121.223 -0.185 0.000 2.005 182 L HA -0.156 4.184 4.340 0.000 0.000 0.207 182 L C 2.635 179.432 176.870 -0.122 0.000 1.072 182 L CA 1.546 56.291 54.840 -0.159 0.000 0.744 182 L CB -0.356 41.557 42.059 -0.243 0.000 0.895 182 L HN 0.308 nan 8.230 nan 0.000 0.433 183 A N 0.696 123.489 122.820 -0.045 0.000 1.902 183 A HA -0.262 4.058 4.320 0.000 0.000 0.217 183 A C 2.332 179.884 177.584 -0.053 0.000 1.181 183 A CA 1.733 53.818 52.037 0.079 0.000 0.623 183 A CB -0.690 18.557 19.000 0.412 0.000 0.818 183 A HN 0.650 nan 8.150 nan 0.000 0.443 184 R N -0.697 119.636 120.500 -0.278 0.000 2.091 184 R HA -0.141 4.199 4.340 0.000 0.000 0.238 184 R C 2.098 178.287 176.300 -0.185 0.000 1.136 184 R CA 2.106 58.011 56.100 -0.325 0.000 0.959 184 R CB -0.509 29.330 30.300 -0.769 0.000 0.856 184 R HN 0.455 nan 8.270 nan 0.000 0.437 185 M N 0.821 120.317 119.600 -0.174 0.000 2.159 185 M HA -0.102 4.378 4.480 0.000 0.000 0.263 185 M C 1.858 178.115 176.300 -0.071 0.000 1.063 185 M CA 1.431 56.667 55.300 -0.106 0.000 1.110 185 M CB 0.180 32.718 32.600 -0.103 0.000 1.374 185 M HN 0.119 nan 8.290 nan 0.000 0.411 186 V N 0.410 120.285 119.914 -0.064 0.000 2.427 186 V HA -0.258 3.862 4.120 0.000 0.000 0.248 186 V C 2.223 178.294 176.094 -0.038 0.000 1.051 186 V CA 1.550 63.825 62.300 -0.041 0.000 1.048 186 V CB -0.657 31.153 31.823 -0.021 0.000 0.666 186 V HN 0.526 nan 8.190 nan 0.000 0.456 187 L N -0.357 120.841 121.223 -0.041 0.000 2.179 187 L HA -0.116 4.224 4.340 0.000 0.000 0.208 187 L C 2.655 179.511 176.870 -0.024 0.000 1.096 187 L CA 1.122 55.941 54.840 -0.034 0.000 0.779 187 L CB -0.587 41.461 42.059 -0.017 0.000 0.922 187 L HN 0.369 nan 8.230 nan 0.000 0.443 188 Q N 0.691 120.473 119.800 -0.031 0.000 2.061 188 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 188 Q C 1.286 177.274 176.000 -0.020 0.000 0.984 188 Q CA 1.436 57.224 55.803 -0.024 0.000 0.846 188 Q CB -0.004 28.713 28.738 -0.035 0.000 0.902 188 Q HN 0.282 nan 8.270 nan 0.000 0.421 189 M N 0.921 120.505 119.600 -0.026 0.000 3.396 189 M HA 0.145 4.625 4.480 0.000 0.000 0.255 189 M C -0.313 175.975 176.300 -0.019 0.000 1.398 189 M CA 0.537 55.824 55.300 -0.021 0.000 1.554 189 M CB -0.207 32.378 32.600 -0.025 0.000 1.070 189 M HN 0.184 nan 8.290 nan 0.000 0.587 190 R N 0.471 120.962 120.500 -0.015 0.000 1.980 190 R HA 0.225 4.565 4.340 0.000 0.000 0.055 190 R C 0.072 176.366 176.300 -0.009 0.000 0.677 190 R CA 0.075 56.166 56.100 -0.014 0.000 2.160 190 R CB -0.072 30.214 30.300 -0.022 0.000 0.954 190 R HN 0.637 nan 8.270 nan 0.000 0.527 191 G N 0.089 108.886 108.800 -0.005 0.000 2.321 191 G HA2 0.105 4.065 3.960 0.000 0.000 0.298 191 G HA3 0.105 4.065 3.960 0.000 0.000 0.298 191 G C -0.494 174.411 174.900 0.008 0.000 1.385 191 G CA -0.168 44.933 45.100 0.003 0.000 0.856 191 G HN -0.096 nan 8.290 nan 0.000 0.584 192 T N -1.402 113.160 114.554 0.013 0.000 2.704 192 T HA 0.357 4.707 4.350 0.000 0.000 0.389 192 T C -0.003 174.713 174.700 0.028 0.000 1.067 192 T CA 0.889 63.000 62.100 0.018 0.000 1.082 192 T CB 0.003 68.883 68.868 0.020 0.000 1.171 192 T HN 0.962 nan 8.240 nan 0.000 0.518 193 I N 0.820 121.411 120.570 0.036 0.000 2.647 193 I HA 0.531 4.701 4.170 0.000 0.000 0.295 193 I C -0.583 175.575 176.117 0.068 0.000 1.078 193 I CA -0.970 60.361 61.300 0.051 0.000 1.048 193 I CB 1.627 39.645 38.000 0.031 0.000 1.239 193 I HN 0.656 nan 8.210 nan 0.000 0.421 194 L N 4.937 126.223 121.223 0.105 0.000 2.341 194 L HA 0.884 5.224 4.340 0.000 0.000 0.267 194 L C -2.306 174.628 176.870 0.106 0.000 1.022 194 L CA -1.853 53.056 54.840 0.115 0.000 0.844 194 L CB -0.492 41.660 42.059 0.156 0.000 1.436 194 L HN 0.296 nan 8.230 nan 0.000 0.483 195 P HA 0.222 nan 4.420 nan 0.000 0.269 195 P C -0.148 177.123 177.300 -0.049 0.000 1.217 195 P CA -0.108 63.013 63.100 0.035 0.000 0.783 195 P CB 0.391 32.110 31.700 0.032 0.000 0.898 196 G N 0.069 108.770 108.800 -0.166 0.000 2.525 196 G HA2 0.354 4.314 3.960 0.000 0.000 0.287 196 G HA3 0.354 4.314 3.960 0.000 0.000 0.287 196 G C -1.004 173.664 174.900 -0.388 0.000 1.350 196 G CA -0.129 44.692 45.100 -0.465 0.000 1.039 196 G HN 0.537 nan 8.290 nan 0.000 0.513 197 H N -0.878 117.955 119.070 -0.395 0.000 2.782 197 H HA 0.375 4.931 4.556 0.000 0.000 0.347 197 H C 0.391 175.388 175.328 -0.552 0.000 1.038 197 H CA -0.807 55.003 56.048 -0.396 0.000 1.255 197 H CB 2.498 31.886 29.762 -0.623 0.000 1.623 197 H HN 0.441 nan 8.280 nan 0.000 0.525 198 K N 2.162 122.537 120.400 -0.041 0.000 2.056 198 K HA 0.180 4.500 4.320 0.000 0.000 0.205 198 K C 0.001 176.697 176.600 0.160 0.000 1.035 198 K CA 0.987 57.267 56.287 -0.012 0.000 0.955 198 K CB 0.920 33.415 32.500 -0.008 0.000 0.769 198 K HN 0.666 nan 8.250 nan 0.000 0.447 199 W N -2.439 118.749 121.300 -0.187 0.000 3.408 199 W HA -0.196 4.464 4.660 0.000 0.000 0.351 199 W C -0.091 176.307 176.519 -0.201 0.000 0.310 199 W CA -0.693 56.511 57.345 -0.235 0.000 0.777 199 W CB -0.559 28.725 29.460 -0.294 0.000 1.115 199 W HN -0.094 nan 8.180 nan 0.000 0.498 200 D N 0.410 120.699 120.400 -0.186 0.000 1.850 200 D HA -0.003 4.637 4.640 0.000 0.000 0.296 200 D C 1.355 177.490 176.300 -0.275 0.000 1.035 200 D CA 1.321 55.105 54.000 -0.360 0.000 0.860 200 D CB -0.819 39.847 40.800 -0.224 0.000 1.144 200 D HN -0.011 nan 8.370 nan 0.000 0.423 201 V N 0.569 120.374 119.914 -0.182 0.000 2.267 201 V HA -0.071 4.049 4.120 0.000 0.000 0.228 201 V C 1.535 177.519 176.094 -0.184 0.000 1.040 201 V CA 2.155 64.348 62.300 -0.179 0.000 1.010 201 V CB -0.794 30.955 31.823 -0.123 0.000 0.649 201 V HN 0.440 nan 8.190 nan 0.000 0.464 202 M N 0.949 120.459 119.600 -0.149 0.000 2.143 202 M HA 0.731 5.211 4.480 0.000 0.000 0.348 202 M C 0.093 176.319 176.300 -0.123 0.000 1.375 202 M CA -0.211 55.004 55.300 -0.141 0.000 1.124 202 M CB -1.164 nan 32.600 nan 0.000 1.669 202 M HN 0.621 nan 8.290 nan 0.000 0.469 203 V N 1.952 121.789 119.914 -0.128 0.000 3.702 203 V HA 0.467 4.587 4.120 0.000 0.000 0.300 203 V C 0.269 176.323 176.094 -0.067 0.000 1.142 203 V CA 1.035 63.276 62.300 -0.098 0.000 1.252 203 V CB -0.354 nan 31.823 nan 0.000 1.086 203 V HN 2.009 nan 8.190 nan 0.000 0.496 204 D N -0.971 119.403 120.400 -0.044 0.000 2.807 204 D HA 0.744 5.385 4.640 0.000 0.000 0.279 204 D C -0.495 175.795 176.300 -0.015 0.000 1.247 204 D CA -0.071 53.910 54.000 -0.032 0.000 0.749 204 D CB 0.663 nan 40.800 nan 0.000 1.264 204 D HN 2.386 nan 8.370 nan 0.000 0.421 205 L N -0.466 120.751 121.223 -0.010 0.000 2.565 205 L HA 0.737 5.077 4.340 0.000 0.000 0.275 205 L C 0.826 177.687 176.870 -0.015 0.000 1.137 205 L CA 0.971 55.803 54.840 -0.012 0.000 0.915 205 L CB -1.626 nan 42.059 nan 0.000 1.232 205 L HN 2.350 nan 8.230 nan 0.000 0.473 206 F N 0.994 120.932 119.950 -0.021 0.000 2.799 206 F HA 0.807 5.334 4.527 0.000 0.000 0.316 206 F C -0.343 175.440 175.800 -0.028 0.000 1.155 206 F CA -1.414 56.570 58.000 -0.025 0.000 0.916 206 F CB 0.104 nan 39.000 nan 0.000 1.294 206 F HN 1.796 nan 8.300 nan 0.000 0.447 207 F N -0.168 119.764 119.950 -0.029 0.000 2.399 207 F HA 0.877 5.405 4.527 0.000 0.000 0.328 207 F C 0.077 175.852 175.800 -0.043 0.000 1.084 207 F CA -0.675 57.306 58.000 -0.032 0.000 1.053 207 F CB 0.060 nan 39.000 nan 0.000 1.209 207 F HN 2.389 nan 8.300 nan 0.000 0.502 208 Y N -0.848 119.423 120.300 -0.048 0.000 3.253 208 Y HA 0.843 5.393 4.550 0.000 0.000 0.267 208 Y C 1.249 177.106 175.900 -0.073 0.000 2.071 208 Y CA 1.088 59.149 58.100 -0.065 0.000 0.845 208 Y CB -0.010 nan 38.460 nan 0.000 1.446 208 Y HN 1.671 nan 8.280 nan 0.000 0.587 209 R N -0.854 119.598 120.500 -0.080 0.000 1.913 209 R HA 0.295 4.635 4.340 0.000 0.000 0.032 209 R C 1.110 177.377 176.300 -0.056 0.000 0.820 209 R CA 1.586 57.644 56.100 -0.070 0.000 3.383 209 R CB -1.694 nan 30.300 nan 0.000 0.903 209 R HN 2.191 nan 8.270 nan 0.000 0.563 210 D N 0.499 120.851 120.400 -0.079 0.000 2.033 210 D HA 0.490 5.130 4.640 0.000 0.000 0.232 210 D C 0.021 176.320 176.300 -0.002 0.000 1.350 210 D CA 1.565 55.548 54.000 -0.029 0.000 0.928 210 D CB -0.749 nan 40.800 nan 0.000 1.463 210 D HN 0.920 nan 8.370 nan 0.000 0.547 211 P HA 0.744 nan 4.420 nan 0.000 0.196 211 P C -0.167 177.135 177.300 0.002 0.000 0.878 211 P CA 2.449 65.551 63.100 0.002 0.000 0.912 211 P CB -0.072 nan 31.700 nan 0.000 1.102 212 E N -2.127 118.087 120.200 0.022 0.000 5.940 212 E HA 0.304 4.655 4.350 0.000 0.000 0.304 212 E C 0.106 176.704 176.600 -0.002 0.000 1.429 212 E CA 2.018 58.435 56.400 0.028 0.000 1.225 212 E CB -2.403 nan 29.700 nan 0.000 0.904 212 E HN 1.492 nan 8.360 nan 0.000 0.317 213 E N -0.327 119.865 120.200 -0.014 0.000 3.458 213 E HA 0.943 5.293 4.350 0.000 0.000 0.234 213 E C 1.801 178.370 176.600 -0.051 0.000 1.185 213 E CA 1.914 58.296 56.400 -0.030 0.000 1.483 213 E CB -1.213 nan 29.700 nan 0.000 2.700 213 E HN 2.412 nan 8.360 nan 0.000 0.945 214 A N -0.876 121.928 122.820 -0.027 0.000 3.605 214 A HA 0.041 4.361 4.320 0.000 0.000 0.271 214 A C 2.335 179.894 177.584 -0.042 0.000 1.034 214 A CA 3.754 55.770 52.037 -0.035 0.000 1.025 214 A CB -2.874 nan 19.000 nan 0.000 0.927 214 A HN 2.739 nan 8.150 nan 0.000 0.655 215 K N -3.264 117.108 120.400 -0.046 0.000 2.061 215 K HA 0.432 4.752 4.320 0.000 0.000 0.519 215 K C 1.174 177.752 176.600 -0.036 0.000 1.621 215 K CA 3.272 59.535 56.287 -0.040 0.000 1.039 215 K CB -2.240 nan 32.500 nan 0.000 1.584 215 K HN 2.816 nan 8.250 nan 0.000 0.770 216 E N -2.247 117.937 120.200 -0.027 0.000 4.795 216 E HA -0.400 3.950 4.350 0.000 0.000 0.162 216 E C 1.970 178.559 176.600 -0.018 0.000 1.142 216 E CA 2.789 59.177 56.400 -0.020 0.000 2.419 216 E CB -2.246 nan 29.700 nan 0.000 1.740 216 E HN 1.435 nan 8.360 nan 0.000 0.493 217 Q N -0.249 119.539 119.800 -0.020 0.000 2.135 217 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 217 Q C 2.391 178.386 176.000 -0.009 0.000 0.981 217 Q CA 1.970 57.765 55.803 -0.013 0.000 0.856 217 Q CB -0.152 28.577 28.738 -0.016 0.000 0.902 217 Q HN 0.833 nan 8.270 nan 0.000 0.425 218 E N 1.121 121.308 120.200 -0.022 0.000 2.070 218 E HA -0.281 4.069 4.350 0.000 0.000 0.197 218 E C 1.839 178.440 176.600 0.001 0.000 1.004 218 E CA 1.648 58.039 56.400 -0.014 0.000 0.805 218 E CB 0.014 29.690 29.700 -0.041 0.000 0.744 218 E HN 0.360 nan 8.360 nan 0.000 0.451 219 E N 0.285 120.476 120.200 -0.014 0.000 2.051 219 E HA -0.278 4.072 4.350 0.000 0.000 0.192 219 E C 2.095 178.682 176.600 -0.021 0.000 0.991 219 E CA 1.478 57.865 56.400 -0.021 0.000 0.799 219 E CB -0.164 29.522 29.700 -0.022 0.000 0.748 219 E HN 0.398 nan 8.360 nan 0.000 0.449 220 E N 0.501 120.694 120.200 -0.013 0.000 2.085 220 E HA -0.308 4.042 4.350 0.000 0.000 0.194 220 E C 2.078 178.674 176.600 -0.007 0.000 0.994 220 E CA 1.563 57.957 56.400 -0.009 0.000 0.801 220 E CB -0.124 29.574 29.700 -0.004 0.000 0.743 220 E HN 0.377 nan 8.360 nan 0.000 0.453 221 E N -0.160 120.044 120.200 0.006 0.000 2.077 221 E HA -0.220 4.130 4.350 0.000 0.000 0.193 221 E C 1.948 178.537 176.600 -0.018 0.000 0.989 221 E CA 1.032 57.443 56.400 0.019 0.000 0.800 221 E CB -0.180 29.560 29.700 0.067 0.000 0.746 221 E HN 0.365 nan 8.360 nan 0.000 0.452 222 A N 1.298 124.094 122.820 -0.041 0.000 1.883 222 A HA -0.149 4.171 4.320 0.000 0.000 0.217 222 A C 2.432 179.961 177.584 -0.091 0.000 1.186 222 A CA 1.962 53.936 52.037 -0.105 0.000 0.624 222 A CB -0.897 18.041 19.000 -0.105 0.000 0.822 222 A HN 0.430 nan 8.150 nan 0.000 0.444 223 A N -0.636 122.150 122.820 -0.056 0.000 1.908 223 A HA -0.065 4.255 4.320 0.000 0.000 0.218 223 A C 2.134 179.699 177.584 -0.031 0.000 1.181 223 A CA 1.824 53.836 52.037 -0.042 0.000 0.627 223 A CB -0.627 18.355 19.000 -0.030 0.000 0.818 223 A HN 0.651 nan 8.150 nan 0.000 0.445 224 L N -0.081 121.128 121.223 -0.023 0.000 2.017 224 L HA -0.115 4.226 4.340 0.000 0.000 0.208 224 L C 2.458 179.315 176.870 -0.022 0.000 1.073 224 L CA 2.002 56.833 54.840 -0.014 0.000 0.745 224 L CB -0.691 41.367 42.059 -0.002 0.000 0.894 224 L HN 0.166 nan 8.230 nan 0.000 0.432 225 V N -0.006 119.879 119.914 -0.048 0.000 2.295 225 V HA -0.291 3.829 4.120 0.000 0.000 0.246 225 V C 2.784 178.855 176.094 -0.038 0.000 1.049 225 V CA 1.669 63.930 62.300 -0.065 0.000 1.024 225 V CB -1.341 30.389 31.823 -0.155 0.000 0.648 225 V HN 0.609 nan 8.190 nan 0.000 0.447 226 A N 0.182 122.970 122.820 -0.054 0.000 1.877 226 A HA -0.121 4.199 4.320 0.000 0.000 0.216 226 A C 0.592 178.204 177.584 0.048 0.000 1.186 226 A CA 1.970 53.997 52.037 -0.016 0.000 0.620 226 A CB -1.900 17.059 19.000 -0.069 0.000 0.822 226 A HN 0.494 nan 8.150 nan 0.000 0.443 227 P HA -0.159 nan 4.420 nan 0.000 0.215 227 P C 0.717 178.027 177.300 0.018 0.000 1.157 227 P CA 1.649 64.758 63.100 0.017 0.000 0.874 227 P CB -0.095 31.605 31.700 0.001 0.000 0.790 228 D N -2.331 118.081 120.400 0.018 0.000 2.133 228 D HA -0.207 4.433 4.640 0.000 0.000 0.195 228 D C 1.863 178.175 176.300 0.020 0.000 0.997 228 D CA 1.138 55.145 54.000 0.012 0.000 0.840 228 D CB -0.839 39.969 40.800 0.014 0.000 0.947 228 D HN 0.171 nan 8.370 nan 0.000 0.452 229 Y N 0.790 121.053 120.300 -0.062 0.000 2.145 229 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 229 Y C 2.293 178.161 175.900 -0.055 0.000 1.145 229 Y CA 2.188 60.248 58.100 -0.067 0.000 1.148 229 Y CB -0.601 37.808 38.460 -0.085 0.000 0.981 229 Y HN -0.027 nan 8.280 nan 0.000 0.507 230 G N -0.022 108.789 108.800 0.018 0.000 2.446 230 G HA2 -0.326 3.635 3.960 0.000 0.000 0.217 230 G HA3 -0.326 3.635 3.960 0.000 0.000 0.217 230 G C 1.853 176.694 174.900 -0.098 0.000 1.168 230 G CA 1.230 46.318 45.100 -0.019 0.000 0.771 230 G HN 0.631 nan 8.290 nan 0.000 0.551 231 A N 0.254 123.027 122.820 -0.078 0.000 1.892 231 A HA 0.021 4.341 4.320 0.000 0.000 0.218 231 A C 2.449 179.964 177.584 -0.114 0.000 1.188 231 A CA 1.967 53.959 52.037 -0.076 0.000 0.631 231 A CB -0.858 18.116 19.000 -0.045 0.000 0.822 231 A HN 0.408 nan 8.150 nan 0.000 0.447 232 V N -1.408 118.393 119.914 -0.190 0.000 2.327 232 V HA -0.187 3.933 4.120 0.000 0.000 0.237 232 V C 2.068 178.060 176.094 -0.170 0.000 0.976 232 V CA 3.595 65.753 62.300 -0.235 0.000 1.073 232 V CB -1.449 30.094 31.823 -0.465 0.000 0.734 232 V HN 1.677 nan 8.190 nan 0.000 0.519 233 A N -1.994 120.712 122.820 -0.188 0.000 3.560 233 A HA 0.100 4.420 4.320 0.000 0.000 0.090 233 A C 0.493 178.059 177.584 -0.031 0.000 1.300 233 A CA 0.481 52.467 52.037 -0.086 0.000 1.196 233 A CB -0.714 18.257 19.000 -0.049 0.000 0.851 233 A HN 0.606 nan 8.150 nan 0.000 0.405 234 E N -0.902 119.305 120.200 0.012 0.000 2.280 234 E HA 0.623 4.973 4.350 0.000 0.000 0.261 234 E C -1.317 175.461 176.600 0.296 0.000 1.088 234 E CA -0.440 56.046 56.400 0.144 0.000 0.915 234 E CB 0.818 30.623 29.700 0.175 0.000 1.141 234 E HN 0.796 nan 8.360 nan 0.000 0.433 235 Y N -1.372 118.952 120.300 0.040 0.000 2.936 235 Y HA 0.003 4.553 4.550 0.000 0.000 0.407 235 Y C 0.168 176.115 175.900 0.078 0.000 1.045 235 Y CA -0.668 57.456 58.100 0.040 0.000 1.822 235 Y CB -0.748 37.720 38.460 0.012 0.000 1.681 235 Y HN 0.634 nan 8.280 nan 0.000 0.634 236 A N 0.928 123.783 122.820 0.059 0.000 2.272 236 A HA 0.298 4.618 4.320 0.000 0.000 0.213 236 A C 1.248 178.782 177.584 -0.084 0.000 1.183 236 A CA 0.875 52.962 52.037 0.085 0.000 0.719 236 A CB -1.045 17.951 19.000 -0.007 0.000 0.771 236 A HN 1.462 nan 8.150 nan 0.000 0.484 237 A N 0.800 123.571 122.820 -0.082 0.000 2.583 237 A HA 0.332 4.652 4.320 0.000 0.000 0.249 237 A C -2.049 175.174 177.584 -0.602 0.000 1.035 237 A CA -0.476 51.435 52.037 -0.210 0.000 0.777 237 A CB -0.413 18.550 19.000 -0.062 0.000 0.942 237 A HN 0.253 nan 8.150 nan 0.000 0.516 238 P HA 0.220 nan 4.420 nan 0.000 0.264 238 P C 0.754 177.697 177.300 -0.594 0.000 1.537 238 P CA 0.694 63.235 63.100 -0.931 0.000 1.189 238 P CB 0.381 31.739 31.700 -0.571 0.000 1.687 239 A N 3.666 126.132 122.820 -0.590 0.000 3.291 239 A HA 0.252 4.572 4.320 0.000 0.000 0.157 239 A C 1.477 179.022 177.584 -0.065 0.000 0.779 239 A CA 1.945 53.897 52.037 -0.143 0.000 1.190 239 A CB -0.944 18.137 19.000 0.135 0.000 0.838 239 A HN 0.393 nan 8.150 nan 0.000 0.524 240 A N -4.205 118.652 122.820 0.062 0.000 1.657 240 A HA 0.417 4.737 4.320 0.000 0.000 0.202 240 A C 1.291 178.949 177.584 0.124 0.000 1.712 240 A CA 1.125 53.198 52.037 0.060 0.000 1.203 240 A CB -0.044 18.978 19.000 0.037 0.000 1.093 240 A HN 0.453 nan 8.150 nan 0.000 0.507 241 D N -1.679 118.804 120.400 0.138 0.000 2.559 241 D HA 0.112 4.752 4.640 0.000 0.000 0.296 241 D C 1.703 178.097 176.300 0.156 0.000 1.118 241 D CA 1.522 55.605 54.000 0.139 0.000 0.967 241 D CB -0.207 40.646 40.800 0.088 0.000 1.607 241 D HN 0.231 nan 8.370 nan 0.000 0.493 242 T N 0.585 115.224 114.554 0.141 0.000 2.684 242 T HA -0.182 4.168 4.350 0.000 0.000 0.267 242 T C 1.581 176.383 174.700 0.171 0.000 1.036 242 T CA 1.442 63.617 62.100 0.126 0.000 1.148 242 T CB -0.335 68.598 68.868 0.107 0.000 0.863 242 T HN 0.254 nan 8.240 nan 0.000 0.436 243 W N 1.821 123.149 121.300 0.047 0.000 2.335 243 W HA -0.093 4.568 4.660 0.000 0.000 0.311 243 W C 2.455 179.049 176.519 0.125 0.000 1.213 243 W CA 1.382 58.762 57.345 0.060 0.000 1.274 243 W CB -0.874 28.597 29.460 0.018 0.000 1.148 243 W HN 0.257 nan 8.180 nan 0.000 0.498 244 G N 0.137 109.156 108.800 0.364 0.000 2.446 244 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 244 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 244 G C 1.689 176.639 174.900 0.085 0.000 1.168 244 G CA 1.301 46.559 45.100 0.263 0.000 0.771 244 G HN 0.543 nan 8.290 nan 0.000 0.551 245 G N 0.419 109.257 108.800 0.063 0.000 2.446 245 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 245 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 245 G C 1.544 176.414 174.900 -0.050 0.000 1.168 245 G CA 1.281 46.385 45.100 0.007 0.000 0.771 245 G HN 0.546 nan 8.290 nan 0.000 0.551 246 E N -0.751 119.407 120.200 -0.071 0.000 2.058 246 E HA -0.216 4.134 4.350 0.000 0.000 0.194 246 E C 2.102 178.613 176.600 -0.148 0.000 0.997 246 E CA 1.325 57.661 56.400 -0.107 0.000 0.801 246 E CB -0.343 29.283 29.700 -0.123 0.000 0.746 246 E HN 0.532 nan 8.360 nan 0.000 0.450 247 W N 1.187 122.203 121.300 -0.472 0.000 2.358 247 W HA -0.044 4.616 4.660 0.000 0.000 0.303 247 W C 2.078 178.418 176.519 -0.298 0.000 1.208 247 W CA 2.178 59.205 57.345 -0.529 0.000 1.274 247 W CB -0.896 27.984 29.460 -0.968 0.000 1.138 247 W HN 0.155 nan 8.180 nan 0.000 0.515 248 G N -0.542 108.044 108.800 -0.357 0.000 2.440 248 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 248 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 248 G C 1.450 176.199 174.900 -0.251 0.000 1.154 248 G CA 1.833 46.712 45.100 -0.369 0.000 0.767 248 G HN 0.304 nan 8.290 nan 0.000 0.552 249 T N 1.320 115.775 114.554 -0.165 0.000 2.746 249 T HA -0.094 4.256 4.350 0.000 0.000 0.267 249 T C 1.987 176.614 174.700 -0.121 0.000 1.039 249 T CA 1.436 63.465 62.100 -0.118 0.000 1.142 249 T CB -0.316 68.504 68.868 -0.081 0.000 0.866 249 T HN 0.244 nan 8.240 nan 0.000 0.444 250 D N 1.740 122.061 120.400 -0.131 0.000 2.133 250 D HA -0.094 4.547 4.640 0.000 0.000 0.195 250 D C 2.390 178.606 176.300 -0.139 0.000 0.997 250 D CA 1.363 55.298 54.000 -0.108 0.000 0.840 250 D CB -0.504 40.254 40.800 -0.070 0.000 0.947 250 D HN 0.444 nan 8.370 nan 0.000 0.452 251 A N 1.270 123.949 122.820 -0.235 0.000 1.902 251 A HA -0.059 4.262 4.320 0.000 0.000 0.217 251 A C 2.381 179.865 177.584 -0.168 0.000 1.181 251 A CA 2.289 54.176 52.037 -0.250 0.000 0.623 251 A CB -0.701 18.066 19.000 -0.388 0.000 0.818 251 A HN 0.255 nan 8.150 nan 0.000 0.443 252 A N -0.113 122.617 122.820 -0.150 0.000 1.883 252 A HA 0.123 4.443 4.320 0.000 0.000 0.217 252 A C 2.522 180.055 177.584 -0.084 0.000 1.186 252 A CA 2.262 54.234 52.037 -0.109 0.000 0.624 252 A CB -1.046 17.897 19.000 -0.095 0.000 0.822 252 A HN 1.057 nan 8.150 nan 0.000 0.444 253 A N -1.297 121.476 122.820 -0.078 0.000 1.873 253 A HA -0.162 4.158 4.320 0.000 0.000 0.215 253 A C 2.177 179.731 177.584 -0.051 0.000 1.186 253 A CA 2.089 54.092 52.037 -0.057 0.000 0.616 253 A CB -0.540 18.430 19.000 -0.049 0.000 0.823 253 A HN 0.500 nan 8.150 nan 0.000 0.442 254 Q N 0.014 119.781 119.800 -0.056 0.000 2.046 254 Q HA -0.051 4.290 4.340 0.000 0.000 0.200 254 Q C -0.670 175.303 176.000 -0.046 0.000 0.975 254 Q CA 2.063 57.838 55.803 -0.046 0.000 0.836 254 Q CB -1.297 27.415 28.738 -0.043 0.000 0.896 254 Q HN 0.435 nan 8.270 nan 0.000 0.428 255 P HA -0.120 nan 4.420 nan 0.000 0.219 255 P C 0.459 177.732 177.300 -0.045 0.000 1.146 255 P CA 1.675 64.744 63.100 -0.052 0.000 0.808 255 P CB -0.235 31.424 31.700 -0.067 0.000 0.779 256 A N 0.093 122.885 122.820 -0.046 0.000 1.845 256 A HA 0.123 4.443 4.320 0.000 0.000 0.215 256 A C 1.520 179.086 177.584 -0.030 0.000 1.195 256 A CA 1.440 53.455 52.037 -0.037 0.000 0.616 256 A CB -1.481 17.497 19.000 -0.038 0.000 0.832 256 A HN 0.297 nan 8.150 nan 0.000 0.443 257 A N -0.777 122.026 122.820 -0.029 0.000 5.822 257 A HA -0.179 4.141 4.320 0.000 0.000 0.803 257 A C 0.706 178.279 177.584 -0.020 0.000 1.689 257 A CA 1.543 53.566 52.037 -0.024 0.000 2.653 257 A CB -2.052 16.933 19.000 -0.024 0.000 1.590 257 A HN 1.453 nan 8.150 nan 0.000 0.882 258 I N -1.702 118.858 120.570 -0.016 0.000 3.156 258 I HA 0.509 4.679 4.170 0.000 0.000 0.306 258 I C -1.844 174.264 176.117 -0.014 0.000 1.048 258 I CA -1.963 59.328 61.300 -0.015 0.000 1.207 258 I CB -0.414 37.579 38.000 -0.012 0.000 1.456 258 I HN 0.574 nan 8.210 nan 0.000 0.616 259 P HA -0.025 nan 4.420 nan 0.000 0.263 259 P C -0.596 176.697 177.300 -0.010 0.000 1.145 259 P CA 0.579 63.672 63.100 -0.011 0.000 0.755 259 P CB -0.020 31.675 31.700 -0.009 0.000 0.746 260 A N 0.000 122.814 122.820 -0.010 0.000 2.254 260 A HA 0.000 4.320 4.320 0.000 0.000 0.244 260 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 260 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486